!BIOSYM archive 3                                                               
PBC=OFF                                                                         
Materials Studio Generated CAR File                                     310.0976
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.830788844   -2.022541513   -1.722501727 XXXX 1      c3a     C  -0.127
C2      -1.930701068   -0.931506297   -1.714920619 XXXX 1      c3a     C   0.095
C3      -3.547953124    0.093928749   -3.428178568 XXXX 1      c3a     C  -0.127
C4      -3.977551023   -0.974250884   -3.444672252 XXXX 1      c3a     C  -0.127
C5      -3.694877676   -2.270663908   -2.708262921 XXXX 1      c3a     C  -0.127
C6      -2.409266696    0.129407887   -2.477565629 XXXX 1      c3a     C  -0.127
O1      -0.066479847   -1.068639239    1.330429051 XXXX 1      o1=     O  -0.500
C7      -1.146747521   -0.858983235    0.674679223 XXXX 1      c3"     C   0.532
N1      -2.222462250   -1.271741211    1.387829560 XXXX 1      n3mh    N  -0.462
N2      -1.143345480   -0.830609280   -0.518127173 XXXX 1      n3mh    N  -0.462
H1      -2.542357644   -1.149967253    2.410772114 XXXX 1      h1n     H   0.351
H2      -0.261796930   -0.905886657   -0.994506490 XXXX 1      h1n     H   0.351
C8      -3.743204981   -0.996889915    1.009797751 XXXX 1      c3a     C   0.095
C9      -4.299458325    0.204537044    0.666797218 XXXX 1      c3a     C  -0.127
C10     -6.318475642   -0.604515791    0.282047849 XXXX 1      c3a     C  -0.127
C11     -5.786062431   -1.724929229    0.722616047 XXXX 1      c3a     C  -0.127
C12     -4.544400458   -2.076500091    0.986955291 XXXX 1      c3a     C  -0.127
C13     -5.366212454    0.336806191    0.111329605 XXXX 1      c3a     C  -0.127
H3      -2.751589423   -3.125126050   -1.389813901 XXXX 1      h1      H   0.127
H4      -3.740963941    1.125044414   -3.669776988 XXXX 1      h1      H   0.127
H5      -5.136005745   -0.571073376   -4.446551995 XXXX 1      h1      H   0.127
H6      -3.910131652   -3.123788062   -3.443874822 XXXX 1      h1      H   0.127
H7      -1.757180018    0.965065410   -2.304111359 XXXX 1      h1      H   0.127
H8      -4.087263262    1.356680402    0.863735190 XXXX 1      h1      H   0.127
H9      -7.498979792   -0.920419845    0.250921108 XXXX 1      h1      H   0.127
H10     -7.088191926   -2.679407234    0.834865577 XXXX 1      h1      H   0.127
H11     -4.348845083   -3.323234622    1.156839760 XXXX 1      h1      H   0.127
H12     -5.912769781    1.241231344   -0.191064656 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     309.3325
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.865371446   -1.958078838   -1.664858521 XXXX 1      c3a     C  -0.127
C2      -1.800545503   -1.010339360   -1.820897586 XXXX 1      c3a     C   0.095
C3      -3.492239729    0.225419053   -3.443245918 XXXX 1      c3a     C  -0.127
C4      -3.994627981   -1.005442571   -3.424980817 XXXX 1      c3a     C  -0.127
C5      -3.663159069   -2.261777455   -2.730935316 XXXX 1      c3a     C  -0.127
C6      -2.342378427    0.055448590   -2.614207960 XXXX 1      c3a     C  -0.127
O1      -0.054642100   -1.065068329    1.290532162 XXXX 1      o1=     O  -0.500
C7      -1.129993758   -0.800914722    0.752755062 XXXX 1      c3"     C   0.532
N1      -2.217776112   -1.280002207    1.381631265 XXXX 1      n3mh    N  -0.462
N2      -1.163393826   -0.876838621   -0.556296053 XXXX 1      n3mh    N  -0.462
H1      -2.513656018   -0.913110958    2.258529692 XXXX 1      h1n     H   0.351
H2      -0.238147631   -1.213447399   -0.942710234 XXXX 1      h1n     H   0.351
C8      -3.772424305   -0.996622580    1.036078802 XXXX 1      c3a     C   0.095
C9      -4.403712843    0.228791361    0.812948654 XXXX 1      c3a     C  -0.127
C10     -6.383412028   -0.598589280    0.350477163 XXXX 1      c3a     C  -0.127
C11     -5.815650595   -1.683939267    0.822589193 XXXX 1      c3a     C  -0.127
C12     -4.525467296   -2.146714309    0.951215097 XXXX 1      c3a     C  -0.127
C13     -5.466732482    0.274444607   -0.010420594 XXXX 1      c3a     C  -0.127
H3      -2.751154596   -3.431099954   -1.216995588 XXXX 1      h1      H   0.127
H4      -3.888979263    1.368868701   -3.658220050 XXXX 1      h1      H   0.127
H5      -4.748501174   -0.440921799   -4.005882755 XXXX 1      h1      H   0.127
H6      -3.592502353   -3.111130643   -3.709086875 XXXX 1      h1      H   0.127
H7      -1.584608891    0.927310530   -2.445584907 XXXX 1      h1      H   0.127
H8      -4.516618434    1.300538088    1.175325284 XXXX 1      h1      H   0.127
H9      -7.394973347   -0.935880990    0.484140090 XXXX 1      h1      H   0.127
H10     -6.620525214   -2.201027866    0.987214637 XXXX 1      h1      H   0.127
H11     -4.443582665   -3.137862085    0.940126133 XXXX 1      h1      H   0.127
H12     -6.002086672    1.165472712   -0.235448930 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     260.9674
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.863005355   -1.992142738   -1.614440095 XXXX 1      c3a     C  -0.127
C2      -1.762084074   -1.101066760   -1.882678905 XXXX 1      c3a     C   0.095
C3      -3.364390463    0.393390961   -3.397895878 XXXX 1      c3a     C  -0.127
C4      -4.035904422   -1.082309817   -3.416701651 XXXX 1      c3a     C  -0.127
C5      -3.656894092   -2.218042277   -2.821894828 XXXX 1      c3a     C  -0.127
C6      -2.228168334    0.024304767   -2.746212051 XXXX 1      c3a     C  -0.127
O1      -0.037992359   -1.030908239    1.256696541 XXXX 1      o1=     O  -0.500
C7      -1.108886976   -0.848916649    0.844070163 XXXX 1      c3"     C   0.532
N1      -2.288863337   -1.234245649    1.385005215 XXXX 1      n3mh    N  -0.462
N2      -1.135545479   -0.897190157   -0.658200127 XXXX 1      n3mh    N  -0.462
H1      -2.269934527   -0.721874572    2.271375625 XXXX 1      h1n     H   0.351
H2      -0.317454286   -1.428481748   -0.785369592 XXXX 1      h1n     H   0.351
C8      -3.727581507   -1.025922958    1.065060600 XXXX 1      c3a     C   0.095
C9      -4.467387558    0.287140493    0.963449300 XXXX 1      c3a     C  -0.127
C10     -6.468568941   -0.608933089    0.413634262 XXXX 1      c3a     C  -0.127
C11     -5.826178013   -1.685429732    0.921248561 XXXX 1      c3a     C  -0.127
C12     -4.524006703   -2.164950654    0.909997207 XXXX 1      c3a     C  -0.127
C13     -5.605232016    0.247209057   -0.149476510 XXXX 1      c3a     C  -0.127
H3      -2.652381465   -2.868005625   -1.128992396 XXXX 1      h1      H   0.127
H4      -3.942980136    1.237071069   -3.692376722 XXXX 1      h1      H   0.127
H5      -4.933589080   -0.526266415   -3.802650266 XXXX 1      h1      H   0.127
H6      -3.300906600   -2.928692557   -3.495985237 XXXX 1      h1      H   0.127
H7      -1.601724150    0.861458242   -2.668832657 XXXX 1      h1      H   0.127
H8      -4.558224780    1.134939211    1.577381919 XXXX 1      h1      H   0.127
H9      -7.582624557   -0.471454355    0.495704907 XXXX 1      h1      H   0.127
H10     -6.586539318   -2.600768516    1.474930891 XXXX 1      h1      H   0.127
H11     -4.352769627   -3.318181175    0.803166341 XXXX 1      h1      H   0.127
H12     -6.067297238    1.272805846   -0.364371363 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     377.3388
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.861696529   -2.018271308   -1.661292191 XXXX 1      c3a     C  -0.127
C2      -1.817921758   -1.159309903   -1.914204413 XXXX 1      c3a     C   0.095
C3      -3.263339669    0.409999676   -3.324140630 XXXX 1      c3a     C  -0.127
C4      -4.055800022   -1.031946251   -3.425585064 XXXX 1      c3a     C  -0.127
C5      -3.638434633   -2.169165406   -2.865419724 XXXX 1      c3a     C  -0.127
C6      -2.062490195    0.001679718   -2.852544448 XXXX 1      c3a     C  -0.127
O1       0.001119622   -0.980349307    1.256764376 XXXX 1      o1=     O  -0.500
C7      -1.131911122   -0.966991267    0.810426334 XXXX 1      c3"     C   0.532
N1      -2.377146680   -1.137512393    1.420691054 XXXX 1      n3mh    N  -0.462
N2      -1.069337504   -0.899343968   -0.733036224 XXXX 1      n3mh    N  -0.462
H1      -2.117197810   -0.686583086    2.369742022 XXXX 1      h1n     H   0.351
H2      -0.291192105   -1.617788589   -0.771603904 XXXX 1      h1n     H   0.351
C8      -3.672689592   -1.049854239    1.086536299 XXXX 1      c3a     C   0.095
C9      -4.541597356    0.309437598    1.042941166 XXXX 1      c3a     C  -0.127
C10     -6.570077183   -0.616254901    0.467463848 XXXX 1      c3a     C  -0.127
C11     -5.866480924   -1.768107941    1.044533189 XXXX 1      c3a     C  -0.127
C12     -4.524354678   -2.144170208    0.862148876 XXXX 1      c3a     C  -0.127
C13     -5.691988281    0.258727858   -0.216661926 XXXX 1      c3a     C  -0.127
H3      -2.410804191   -2.606924004   -0.661310454 XXXX 1      h1      H   0.127
H4      -3.918524092    1.192360685   -3.782328679 XXXX 1      h1      H   0.127
H5      -5.547339002   -0.747489289   -3.845518260 XXXX 1      h1      H   0.127
H6      -2.989115294   -2.980998084   -3.353887551 XXXX 1      h1      H   0.127
H7      -1.457983638    0.956451208   -2.862495300 XXXX 1      h1      H   0.127
H8      -4.398551529    1.081608296    2.035690778 XXXX 1      h1      H   0.127
H9      -7.754947142   -0.074534262    0.454712005 XXXX 1      h1      H   0.127
H10     -6.602276044   -2.883041360    1.779584847 XXXX 1      h1      H   0.127
H11     -4.188062227   -3.371660243    0.795376137 XXXX 1      h1      H   0.127
H12     -6.083639590    1.272885723   -0.526342463 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     364.4059
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.855275967   -2.034009241   -1.739036341 XXXX 1      c3a     C  -0.127
C2      -1.902091832   -1.141212360   -1.922156482 XXXX 1      c3a     C   0.095
C3      -3.239833598    0.286200906   -3.259370655 XXXX 1      c3a     C  -0.127
C4      -4.125133651   -0.844493310   -3.470587201 XXXX 1      c3a     C  -0.127
C5      -3.596449640   -2.164954216   -2.856666434 XXXX 1      c3a     C  -0.127
C6      -1.862839903   -0.017104730   -2.932483470 XXXX 1      c3a     C  -0.127
O1       0.021009865   -0.928915442    1.277897925 XXXX 1      o1=     O  -0.500
C7      -1.161688886   -1.090832535    0.675568401 XXXX 1      c3"     C   0.532
N1      -2.411432700   -1.011805007    1.486089859 XXXX 1      n3mh    N  -0.462
N2      -0.979484771   -0.922254535   -0.765288423 XXXX 1      n3mh    N  -0.462
H1      -2.186368704   -0.832006670    2.383895925 XXXX 1      h1n     H   0.351
H2      -0.301330939   -1.614409814   -0.967172998 XXXX 1      h1n     H   0.351
C8      -3.695719603   -1.023285756    1.088412788 XXXX 1      c3a     C   0.095
C9      -4.615381521    0.284149829    1.045260649 XXXX 1      c3a     C  -0.127
C10     -6.670528622   -0.609889515    0.504340496 XXXX 1      c3a     C  -0.127
C11     -5.969232327   -1.911666585    1.185054610 XXXX 1      c3a     C  -0.127
C12     -4.517450268   -2.116170620    0.818270893 XXXX 1      c3a     C  -0.127
C13     -5.704032879    0.273453543   -0.139769513 XXXX 1      c3a     C  -0.127
H3      -2.411199038   -2.633928543   -0.440592110 XXXX 1      h1      H   0.127
H4      -3.690307698    1.205083650   -3.835920500 XXXX 1      h1      H   0.127
H5      -5.245221024   -1.182791032   -3.663608481 XXXX 1      h1      H   0.127
H6      -2.861261695   -3.018965855   -3.358201844 XXXX 1      h1      H   0.127
H7      -1.206510733    0.930027444   -2.975957832 XXXX 1      h1      H   0.127
H8      -4.296803763    0.848563934    2.052931101 XXXX 1      h1      H   0.127
H9      -7.576222870   -0.065667374    0.469477902 XXXX 1      h1      H   0.127
H10     -6.296688080   -2.526169491    1.621936269 XXXX 1      h1      H   0.127
H11     -4.092446426   -3.012523671    0.906482698 XXXX 1      h1      H   0.127
H12     -6.098787532    1.165350267   -0.674163684 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     370.5388
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.828760772   -2.061432276   -1.759512596 XXXX 1      c3a     C  -0.127
C2      -1.933410872   -1.040270287   -1.904271176 XXXX 1      c3a     C   0.095
C3      -3.235344856    0.146890859   -3.228911343 XXXX 1      c3a     C  -0.127
C4      -4.151975376   -0.706328968   -3.481316792 XXXX 1      c3a     C  -0.127
C5      -3.566136587   -2.162300617   -2.867059798 XXXX 1      c3a     C  -0.127
C6      -1.711047132   -0.050829855   -2.988252397 XXXX 1      c3a     C  -0.127
O1      -0.015208363   -0.898505907    1.286240193 XXXX 1      o1=     O  -0.500
C7      -1.140890978   -1.143166183    0.555498509 XXXX 1      c3"     C   0.532
N1      -2.390835131   -0.900825374    1.508375661 XXXX 1      n3mh    N  -0.462
N2      -0.920266805   -0.981732860   -0.776018751 XXXX 1      n3mh    N  -0.462
H1      -2.278465766   -0.930465433    2.625424265 XXXX 1      h1n     H   0.351
H2      -0.170693809   -1.521705867   -1.278233854 XXXX 1      h1n     H   0.351
C8      -3.813206248   -0.940938383    1.068252779 XXXX 1      c3a     C   0.095
C9      -4.655887496    0.205635304    0.986957464 XXXX 1      c3a     C  -0.127
C10     -6.681603242   -0.640332432    0.539973312 XXXX 1      c3a     C  -0.127
C11     -6.021450722   -1.927581066    1.218646541 XXXX 1      c3a     C  -0.127
C12     -4.552904181   -2.040735104    0.796976116 XXXX 1      c3a     C  -0.127
C13     -5.684005773    0.257324244    0.055558827 XXXX 1      c3a     C  -0.127
H3      -2.779537149   -2.627375968   -1.023970815 XXXX 1      h1      H   0.127
H4      -3.271995017    1.110880745   -3.745281724 XXXX 1      h1      H   0.127
H5      -4.884628982   -1.412983307   -3.588792308 XXXX 1      h1      H   0.127
H6      -3.069581553   -2.841860751   -3.445563639 XXXX 1      h1      H   0.127
H7      -0.965291567    0.700855686   -3.011977321 XXXX 1      h1      H   0.127
H8      -4.351026833    0.709760693    1.775885615 XXXX 1      h1      H   0.127
H9      -7.719349130   -0.215027711    0.558971389 XXXX 1      h1      H   0.127
H10     -6.623459426   -3.022130546    2.021586056 XXXX 1      h1      H   0.127
H11     -3.873643711   -2.992797054    1.092475791 XXXX 1      h1      H   0.127
H12     -6.083230460    1.038510653   -0.703196256 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     599.4999
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.810352544   -1.993683900   -1.819595900 XXXX 1      c3a     C  -0.127
C2      -1.844234386   -1.058657174   -1.769095726 XXXX 1      c3a     C   0.095
C3      -3.320233727    0.187946179   -3.250874634 XXXX 1      c3a     C  -0.127
C4      -4.175098074   -0.676528625   -3.540950993 XXXX 1      c3a     C  -0.127
C5      -3.614497321   -2.022068722   -2.932773022 XXXX 1      c3a     C  -0.127
C6      -1.768616876   -0.153232259   -2.855739667 XXXX 1      c3a     C  -0.127
O1      -0.011250270   -0.894572346    1.285021012 XXXX 1      o1=     O  -0.500
C7      -1.053418324   -1.204003393    0.575616866 XXXX 1      c3"     C   0.532
N1      -2.338571863   -0.878872845    1.559771477 XXXX 1      n3mh    N  -0.462
N2      -0.950703771   -0.992489075   -0.875545532 XXXX 1      n3mh    N  -0.462
H1      -2.345862646   -1.019384053    2.617252634 XXXX 1      h1n     H   0.351
H2       0.284639919   -1.503404636   -0.793165426 XXXX 1      h1n     H   0.351
C8      -3.974689799   -0.859312655    1.033420769 XXXX 1      c3a     C   0.095
C9      -4.724700560    0.142026462    0.880420775 XXXX 1      c3a     C  -0.127
C10     -6.573406561   -0.653608132    0.584316834 XXXX 1      c3a     C  -0.127
C11     -5.994610905   -1.984492317    1.308566519 XXXX 1      c3a     C  -0.127
C12     -4.517627262   -1.974432654    0.809484964 XXXX 1      c3a     C  -0.127
C13     -5.715424357    0.206250398   -0.047137458 XXXX 1      c3a     C  -0.127
H3      -2.994375501   -3.269152875   -0.963970593 XXXX 1      h1      H   0.127
H4      -3.531075633    1.013869328   -3.739774049 XXXX 1      h1      H   0.127
H5      -4.600849060   -1.587727003   -3.464319488 XXXX 1      h1      H   0.127
H6      -3.220711019   -3.144175303   -3.258513970 XXXX 1      h1      H   0.127
H7      -0.600885377    0.490424895   -2.941813272 XXXX 1      h1      H   0.127
H8      -4.277642465    0.894503300    1.989016602 XXXX 1      h1      H   0.127
H9      -7.515865218   -0.040387190    0.566849845 XXXX 1      h1      H   0.127
H10     -6.777178035   -3.106744029    1.868032630 XXXX 1      h1      H   0.127
H11     -3.786226987   -2.587174304    0.928656263 XXXX 1      h1      H   0.127
H12     -5.756790913    0.918809377   -0.641574205 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     665.6931
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.811033559   -1.974098837   -1.845225338 XXXX 1      c3a     C  -0.127
C2      -1.761279257   -1.125767915   -1.646806400 XXXX 1      c3a     C   0.095
C3      -3.320800136    0.275078174   -3.249229171 XXXX 1      c3a     C  -0.127
C4      -4.218928797   -0.759153851   -3.605634761 XXXX 1      c3a     C  -0.127
C5      -3.663590584   -1.840349367   -3.002485700 XXXX 1      c3a     C  -0.127
C6      -1.922011581   -0.239642368   -2.674353418 XXXX 1      c3a     C  -0.127
O1      -0.002352876   -0.927168288    1.257828812 XXXX 1      o1=     O  -0.500
C7      -0.991825633   -1.170597733    0.697356590 XXXX 1      c3"     C   0.532
N1      -2.299600666   -0.905924749    1.555668199 XXXX 1      n3mh    N  -0.462
N2      -0.898565202   -1.033258735   -0.886975471 XXXX 1      n3mh    N  -0.462
H1      -2.297538434   -1.094178830    2.486220687 XXXX 1      h1n     H   0.351
H2       0.055398420   -1.155381265   -0.464211581 XXXX 1      h1n     H   0.351
C8      -4.007270392   -0.800982159    1.022621290 XXXX 1      c3a     C   0.095
C9      -4.771158515    0.208646884    0.809219009 XXXX 1      c3a     C  -0.127
C10     -6.462428178   -0.697909566    0.641552655 XXXX 1      c3a     C  -0.127
C11     -5.942654667   -2.033932750    1.387778506 XXXX 1      c3a     C  -0.127
C12     -4.543683257   -1.963403726    0.844034830 XXXX 1      c3a     C  -0.127
C13     -5.743765550    0.099653503   -0.200431128 XXXX 1      c3a     C  -0.127
H3      -2.919359926   -3.148953620   -1.276660087 XXXX 1      h1      H   0.127
H4      -3.965543798    1.569581121   -4.075219830 XXXX 1      h1      H   0.127
H5      -4.755785562   -1.884155894   -3.660422507 XXXX 1      h1      H   0.127
H6      -3.680707147   -3.278715080   -3.048592832 XXXX 1      h1      H   0.127
H7      -0.745510624    0.167958081   -2.843722495 XXXX 1      h1      H   0.127
H8      -4.424399540    0.936005247    1.724986828 XXXX 1      h1      H   0.127
H9      -7.253617016    0.010509219    0.627152442 XXXX 1      h1      H   0.127
H10     -6.582440071   -2.625553707    1.220061165 XXXX 1      h1      H   0.127
H11     -3.482089710   -2.587982403    0.726920413 XXXX 1      h1      H   0.127
H12     -5.602473580    1.355946847   -1.018247177 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     467.9961
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.823044965   -1.969866677   -1.869940796 XXXX 1      c3a     C  -0.127
C2      -1.798577321   -1.194856248   -1.622923116 XXXX 1      c3a     C   0.095
C3      -3.304226924    0.391369007   -3.284242011 XXXX 1      c3a     C  -0.127
C4      -4.283203298   -0.858091817   -3.670520156 XXXX 1      c3a     C  -0.127
C5      -3.680910043   -1.757091355   -3.008767304 XXXX 1      c3a     C  -0.127
C6      -2.086824100   -0.250338971   -2.528196526 XXXX 1      c3a     C  -0.127
O1       0.029782161   -0.980708211    1.244078155 XXXX 1      o1=     O  -0.500
C7      -1.042894617   -1.048891669    0.797194860 XXXX 1      c3"     C   0.532
N1      -2.294526974   -0.942004629    1.464921879 XXXX 1      n3mh    N  -0.462
N2      -0.779428204   -1.111980117   -0.703366117 XXXX 1      n3mh    N  -0.462
H1      -2.185707340   -1.172184864    2.568117600 XXXX 1      h1n     H   0.351
H2       0.260635932   -0.592899273   -0.815185885 XXXX 1      h1n     H   0.351
C8      -3.885434674   -0.776256312    1.043494221 XXXX 1      c3a     C   0.095
C9      -4.784359980    0.350517012    0.730954242 XXXX 1      c3a     C  -0.127
C10     -6.382991565   -0.778583002    0.695154086 XXXX 1      c3a     C  -0.127
C11     -5.836414179   -1.958821738    1.387739904 XXXX 1      c3a     C  -0.127
C12     -4.582044301   -2.025316764    0.889194175 XXXX 1      c3a     C  -0.127
C13     -5.722487900    0.038878042   -0.335936620 XXXX 1      c3a     C  -0.127
H3      -2.699856573   -2.943269077   -1.684777917 XXXX 1      h1      H   0.127
H4      -3.721392284    1.201622567   -3.760471456 XXXX 1      h1      H   0.127
H5      -4.999625942   -1.755397678   -4.163229604 XXXX 1      h1      H   0.127
H6      -4.393323723   -2.803789314   -2.979344533 XXXX 1      h1      H   0.127
H7      -1.227076337    0.004836626   -2.828104697 XXXX 1      h1      H   0.127
H8      -4.671640117    1.222099605    1.217800148 XXXX 1      h1      H   0.127
H9      -7.362279980   -0.151782376    0.865489902 XXXX 1      h1      H   0.127
H10     -6.913267850   -2.862222543    0.638429813 XXXX 1      h1      H   0.127
H11     -3.589881562   -2.771074129    0.660390325 XXXX 1      h1      H   0.127
H12     -5.755449315    1.128490967   -0.926990861 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     514.2752
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.854014843   -1.954825917   -1.934207225 XXXX 1      c3a     C  -0.127
C2      -1.859718883   -1.222667025   -1.608762691 XXXX 1      c3a     C   0.095
C3      -3.301940339    0.323708018   -3.304634079 XXXX 1      c3a     C  -0.127
C4      -4.313090907   -0.862532208   -3.741773389 XXXX 1      c3a     C  -0.127
C5      -3.730588384   -1.810705198   -2.946724557 XXXX 1      c3a     C  -0.127
C6      -2.276576275   -0.169895008   -2.410515885 XXXX 1      c3a     C  -0.127
O1       0.076743891   -1.033857463    1.277337779 XXXX 1      o1=     O  -0.500
C7      -1.114820209   -0.917584327    0.805996898 XXXX 1      c3"     C   0.532
N1      -2.304748169   -0.973113359    1.379503612 XXXX 1      n3mh    N  -0.462
N2      -0.671487277   -1.172947219   -0.483895780 XXXX 1      n3mh    N  -0.462
H1      -2.155687912   -1.127462508    2.281706396 XXXX 1      h1n     H   0.351
H2       0.192321444   -0.432091358   -1.063037163 XXXX 1      h1n     H   0.351
C8      -3.740171337   -0.771885020    1.057926790 XXXX 1      c3a     C   0.095
C9      -4.747301007    0.451441572    0.608335765 XXXX 1      c3a     C  -0.127
C10     -6.351681882   -0.828903658    0.710992664 XXXX 1      c3a     C  -0.127
C11     -5.821743136   -1.909174397    1.297929869 XXXX 1      c3a     C  -0.127
C12     -4.541345905   -2.086656403    0.934189299 XXXX 1      c3a     C  -0.127
C13     -5.658995458   -0.025554233   -0.379841668 XXXX 1      c3a     C  -0.127
H3      -2.517817555   -3.542184127   -1.700507280 XXXX 1      h1      H   0.127
H4      -3.461983756    1.559256577   -3.655950418 XXXX 1      h1      H   0.127
H5      -5.116553141   -1.010456207   -4.706706802 XXXX 1      h1      H   0.127
H6      -4.863841761   -2.133805572   -2.937394461 XXXX 1      h1      H   0.127
H7      -1.187375628    0.284378118   -2.983881773 XXXX 1      h1      H   0.127
H8      -4.724360179    1.960744715    0.895390703 XXXX 1      h1      H   0.127
H9      -7.401173278   -0.610420093    1.154863951 XXXX 1      h1      H   0.127
H10     -6.538110437   -2.701479528    0.694862870 XXXX 1      h1      H   0.127
H11     -4.142134487   -2.981368811    0.758765546 XXXX 1      h1      H   0.127
H12     -6.270887887    0.741457183   -0.736483449 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     543.3451
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.873040956   -2.116987617   -1.967617683 XXXX 1      c3a     C  -0.127
C2      -1.896261891   -1.185819778   -1.577641192 XXXX 1      c3a     C   0.095
C3      -3.343884328    0.182027224   -3.341603334 XXXX 1      c3a     C  -0.127
C4      -4.259760768   -0.761704537   -3.805667035 XXXX 1      c3a     C  -0.127
C5      -3.886908964   -1.920445074   -2.907024118 XXXX 1      c3a     C  -0.127
C6      -2.384429205   -0.003815063   -2.321536632 XXXX 1      c3a     C  -0.127
O1       0.081134167   -1.065252702    1.354525680 XXXX 1      o1=     O  -0.500
C7      -1.059649586   -0.841556346    0.764448036 XXXX 1      c3"     C   0.532
N1      -2.333220107   -0.969500273    1.281065659 XXXX 1      n3mh    N  -0.462
N2      -0.629064782   -1.196785794   -0.338843142 XXXX 1      n3mh    N  -0.462
H1      -2.198534137   -1.120991078    2.348024894 XXXX 1      h1n     H   0.351
H2      -0.445320315   -0.677256860   -1.104022362 XXXX 1      h1n     H   0.351
C8      -3.658963254   -0.769551362    1.036585306 XXXX 1      c3a     C   0.095
C9      -4.623120677    0.548960888    0.493922669 XXXX 1      c3a     C  -0.127
C10     -6.359496402   -0.829552215    0.681696893 XXXX 1      c3a     C  -0.127
C11     -5.815892207   -1.876855941    1.177444615 XXXX 1      c3a     C  -0.127
C12     -4.456508998   -2.078179715    0.990031398 XXXX 1      c3a     C  -0.127
C13     -5.609470399   -0.116365974   -0.304895240 XXXX 1      c3a     C  -0.127
H3      -2.626226943   -3.040769992   -1.784647764 XXXX 1      h1      H   0.127
H4      -3.268291892    1.722853161   -3.636921498 XXXX 1      h1      H   0.127
H5      -4.967655521   -0.134636189   -4.852958570 XXXX 1      h1      H   0.127
H6      -5.016755894   -1.810972222   -2.745836600 XXXX 1      h1      H   0.127
H7      -1.430492417    0.589871764   -2.825935003 XXXX 1      h1      H   0.127
H8      -4.636948794    1.797465651    0.376823647 XXXX 1      h1      H   0.127
H9      -7.304011142   -1.065844122    1.231560689 XXXX 1      h1      H   0.127
H10     -6.153293786   -2.888505417    1.014526949 XXXX 1      h1      H   0.127
H11     -4.506253379   -3.428745229    0.911745406 XXXX 1      h1      H   0.127
H12     -6.905508537    0.660135754   -0.768801549 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     576.4643
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.877378783   -2.217003526   -2.003843254 XXXX 1      c3a     C  -0.127
C2      -1.957319441   -1.127300426   -1.537368910 XXXX 1      c3a     C   0.095
C3      -3.375554607    0.129130723   -3.378723475 XXXX 1      c3a     C  -0.127
C4      -4.157337997   -0.638282063   -3.856351062 XXXX 1      c3a     C  -0.127
C5      -4.113107800   -2.000800706   -2.919132126 XXXX 1      c3a     C  -0.127
C6      -2.425966597    0.156139232   -2.241557278 XXXX 1      c3a     C  -0.127
O1       0.041295060   -1.062745960    1.466770967 XXXX 1      o1=     O  -0.500
C7      -0.925303199   -0.835897941    0.792364442 XXXX 1      c3"     C   0.532
N1      -2.339822375   -0.928703477    1.212113183 XXXX 1      n3mh    N  -0.462
N2      -0.720747352   -1.242725472   -0.351629962 XXXX 1      n3mh    N  -0.462
H1      -2.346056283   -1.107614690    2.247851091 XXXX 1      h1n     H   0.351
H2      -0.474291661   -0.466775353   -1.429032555 XXXX 1      h1n     H   0.351
C8      -3.664010001   -0.742013656    0.964250664 XXXX 1      c3a     C   0.095
C9      -4.434506943    0.537738902    0.394679050 XXXX 1      c3a     C  -0.127
C10     -6.399225563   -0.805161820    0.635653163 XXXX 1      c3a     C  -0.127
C11     -5.730731195   -1.886138458    1.078389733 XXXX 1      c3a     C  -0.127
C12     -4.372301446   -2.046082612    1.046604821 XXXX 1      c3a     C  -0.127
C13     -5.657581999   -0.139242659   -0.195818882 XXXX 1      c3a     C  -0.127
H3      -2.577211738   -3.414279545   -1.520935763 XXXX 1      h1      H   0.127
H4      -3.154592016    0.856911033   -3.566257755 XXXX 1      h1      H   0.127
H5      -4.624008988    0.285712736   -4.480530023 XXXX 1      h1      H   0.127
H6      -5.065815342   -1.898593061   -2.363913002 XXXX 1      h1      H   0.127
H7      -1.813326340    0.964411608   -2.346335203 XXXX 1      h1      H   0.127
H8      -4.318126885    1.362130090   -0.171761533 XXXX 1      h1      H   0.127
H9      -7.337051034   -1.260838142    0.986048101 XXXX 1      h1      H   0.127
H10     -6.266480236   -3.424757613    1.273119140 XXXX 1      h1      H   0.127
H11     -4.443458583   -3.359061517    1.179411141 XXXX 1      h1      H   0.127
H12     -6.673971470    0.250825480   -0.633594523 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     434.4250
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.860284622   -2.304320191   -2.088095087 XXXX 1      c3a     C  -0.127
C2      -1.998663942   -1.208113427   -1.487272130 XXXX 1      c3a     C   0.095
C3      -3.246529675    0.185764925   -3.348266020 XXXX 1      c3a     C  -0.127
C4      -4.091145544   -0.679340550   -3.855182524 XXXX 1      c3a     C  -0.127
C5      -4.233557223   -1.945349229   -3.028987233 XXXX 1      c3a     C  -0.127
C6      -2.495463433    0.181823116   -2.195412649 XXXX 1      c3a     C  -0.127
O1       0.037306985   -1.002612434    1.451001801 XXXX 1      o1=     O  -0.500
C7      -0.950629305   -0.814047627    0.840503345 XXXX 1      c3"     C   0.532
N1      -2.353572628   -0.935924829    1.209576851 XXXX 1      n3mh    N  -0.462
N2      -0.899680181   -1.249124162   -0.432156579 XXXX 1      n3mh    N  -0.462
H1      -2.745095428   -0.804678894    2.340173419 XXXX 1      h1n     H   0.351
H2      -0.757252954   -0.424535156   -0.938670573 XXXX 1      h1n     H   0.351
C8      -3.708618911   -0.673977652    0.892258335 XXXX 1      c3a     C   0.095
C9      -4.291724192    0.498512767    0.386556889 XXXX 1      c3a     C  -0.127
C10     -6.415973864   -0.873355006    0.670555207 XXXX 1      c3a     C  -0.127
C11     -5.724369433   -1.916517448    1.060265985 XXXX 1      c3a     C  -0.127
C12     -4.315431442   -2.038617899    1.063132794 XXXX 1      c3a     C  -0.127
C13     -5.615393755   -0.131682646   -0.125893023 XXXX 1      c3a     C  -0.127
H3      -2.687010566   -3.594704484   -1.574463969 XXXX 1      h1      H   0.127
H4      -2.704336188    1.021688180   -3.871821975 XXXX 1      h1      H   0.127
H5      -4.536184637    0.215207929   -4.073677169 XXXX 1      h1      H   0.127
H6      -4.923520904   -2.135457680   -2.002478315 XXXX 1      h1      H   0.127
H7      -2.068014168    1.069962035   -1.920060704 XXXX 1      h1      H   0.127
H8      -3.802567310    1.313272899   -0.549406542 XXXX 1      h1      H   0.127
H9      -7.249735577   -1.204152343    0.934500534 XXXX 1      h1      H   0.127
H10     -5.876225539   -3.105634723    1.381237139 XXXX 1      h1      H   0.127
H11     -4.133664145   -3.216684370    1.432209133 XXXX 1      h1      H   0.127
H12     -6.568441385    0.131484419   -0.638670479 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     597.9852
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.863109685   -2.381846516   -2.245321338 XXXX 1      c3a     C  -0.127
C2      -2.047576390   -1.385158963   -1.481365010 XXXX 1      c3a     C   0.095
C3      -2.996413350    0.387644893   -3.344487852 XXXX 1      c3a     C  -0.127
C4      -4.012743466   -0.812839909   -3.782866658 XXXX 1      c3a     C  -0.127
C5      -4.175296565   -1.830995608   -3.131784788 XXXX 1      c3a     C  -0.127
C6      -2.563198700    0.034422382   -2.142157326 XXXX 1      c3a     C  -0.127
O1       0.075399292   -0.887261428    1.304834171 XXXX 1      o1=     O  -0.500
C7      -1.151629862   -0.807229628    0.833261823 XXXX 1      c3"     C   0.532
N1      -2.414210648   -0.964520713    1.308615491 XXXX 1      n3mh    N  -0.462
N2      -1.144964312   -1.230496394   -0.428373235 XXXX 1      n3mh    N  -0.462
H1      -2.952550115   -0.411916015    2.279890918 XXXX 1      h1n     H   0.351
H2      -1.193321132   -0.114274124   -0.536800024 XXXX 1      h1n     H   0.351
C8      -3.722019770   -0.637411136    0.855837171 XXXX 1      c3a     C   0.095
C9      -4.225248099    0.532681193    0.408343952 XXXX 1      c3a     C  -0.127
C10     -6.358366923   -0.978724678    0.755471657 XXXX 1      c3a     C  -0.127
C11     -5.734867366   -1.934649791    1.127808980 XXXX 1      c3a     C  -0.127
C12     -4.300845132   -2.025403146    1.042185511 XXXX 1      c3a     C  -0.127
C13     -5.479277681   -0.107679326   -0.092101824 XXXX 1      c3a     C  -0.127
H3      -3.035229166   -3.244847311   -2.060300587 XXXX 1      h1      H   0.127
H4      -2.303563293    0.876945108   -4.067737744 XXXX 1      h1      H   0.127
H5      -4.979799575    0.041359805   -3.978779755 XXXX 1      h1      H   0.127
H6      -4.601560843   -2.237664386   -2.050824640 XXXX 1      h1      H   0.127
H7      -2.194482349    0.958696230   -1.529577945 XXXX 1      h1      H   0.127
H8      -3.471305097    0.992322208   -0.264354252 XXXX 1      h1      H   0.127
H9      -7.534562773   -1.129970456    1.251820016 XXXX 1      h1      H   0.127
H10     -5.469999643   -2.796095216    1.427770829 XXXX 1      h1      H   0.127
H11     -3.744095484   -3.081408835    1.525013918 XXXX 1      h1      H   0.127
H12     -6.704800932    0.436703584   -0.808298281 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     470.5187
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.901349960   -2.326048085   -2.456556754 XXXX 1      c3a     C  -0.127
C2      -2.186320357   -1.469213130   -1.574172132 XXXX 1      c3a     C   0.095
C3      -2.807320384    0.482185529   -3.370831469 XXXX 1      c3a     C  -0.127
C4      -3.888088092   -0.740779408   -3.745290077 XXXX 1      c3a     C  -0.127
C5      -4.020218088   -1.857308888   -3.084240317 XXXX 1      c3a     C  -0.127
C6      -2.561016694   -0.181468048   -2.010366352 XXXX 1      c3a     C  -0.127
O1       0.061782273   -0.746467371    1.172473140 XXXX 1      o1=     O  -0.500
C7      -1.300689827   -0.908867772    0.833292081 XXXX 1      c3"     C   0.532
N1      -2.486729044   -0.919866834    1.468263467 XXXX 1      n3mh    N  -0.462
N2      -1.403457570   -1.165467375   -0.456585888 XXXX 1      n3mh    N  -0.462
H1      -2.673760919   -0.176681246    1.925851599 XXXX 1      h1n     H   0.351
H2      -1.503818016   -0.178500404   -0.542571683 XXXX 1      h1n     H   0.351
C8      -3.684825590   -0.706942410    0.843616334 XXXX 1      c3a     C   0.095
C9      -4.210063138    0.508289378    0.396752976 XXXX 1      c3a     C  -0.127
C10     -6.358544753   -0.986536880    0.815724819 XXXX 1      c3a     C  -0.127
C11     -5.616899835   -2.047751924    1.216267478 XXXX 1      c3a     C  -0.127
C12     -4.302442790   -1.951337273    1.023306082 XXXX 1      c3a     C  -0.127
C13     -5.440713762   -0.022085882   -0.071422110 XXXX 1      c3a     C  -0.127
H3      -3.319557376   -3.815386419   -2.211052255 XXXX 1      h1      H   0.127
H4      -2.064180660    0.763921314   -4.230791035 XXXX 1      h1      H   0.127
H5      -5.235402193   -0.530746829   -3.969016760 XXXX 1      h1      H   0.127
H6      -4.650522602   -2.149692047   -2.399272835 XXXX 1      h1      H   0.127
H7      -2.177868208    0.813889883   -1.260201255 XXXX 1      h1      H   0.127
H8      -3.210061864    0.871906828    0.166733165 XXXX 1      h1      H   0.127
H9      -7.579316998   -0.902093454    1.225725457 XXXX 1      h1      H   0.127
H10     -5.647666992   -3.151866602    1.847127249 XXXX 1      h1      H   0.127
H11     -3.423754971   -2.559354600    1.427197858 XXXX 1      h1      H   0.127
H12     -6.079095908    0.651679057   -0.675336890 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     636.1491
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.910015035   -2.375519291   -2.609975924 XXXX 1      c3a     C  -0.127
C2      -2.354421728   -1.495355302   -1.700291922 XXXX 1      c3a     C   0.095
C3      -2.696456629    0.427750880   -3.373783154 XXXX 1      c3a     C  -0.127
C4      -3.758045589   -0.531246366   -3.737612059 XXXX 1      c3a     C  -0.127
C5      -3.855119944   -1.912180492   -3.038455498 XXXX 1      c3a     C  -0.127
C6      -2.526250861   -0.300294278   -1.909671905 XXXX 1      c3a     C  -0.127
O1      -0.028689025   -0.605487076    1.051118611 XXXX 1      o1=     O  -0.500
C7      -1.351906230   -1.052925405    0.828516873 XXXX 1      c3"     C   0.532
N1      -2.500044766   -0.828003065    1.618482031 XXXX 1      n3mh    N  -0.462
N2      -1.656985395   -1.134840635   -0.491444263 XXXX 1      n3mh    N  -0.462
H1      -2.454088764    0.410678713    2.157297451 XXXX 1      h1n     H   0.351
H2      -1.614068754   -0.245201339   -0.833790775 XXXX 1      h1n     H   0.351
C8      -3.646415173   -0.805447188    0.851968926 XXXX 1      c3a     C   0.095
C9      -4.200728877    0.406565135    0.397603083 XXXX 1      c3a     C  -0.127
C10     -6.353764861   -0.941125469    0.847317736 XXXX 1      c3a     C  -0.127
C11     -5.493143604   -2.222370489    1.332261458 XXXX 1      c3a     C  -0.127
C12     -4.274708754   -1.864662324    1.007031954 XXXX 1      c3a     C  -0.127
C13     -5.464715683    0.068090436   -0.020527699 XXXX 1      c3a     C  -0.127
H3      -3.197851666   -3.512631288   -2.380840292 XXXX 1      h1      H   0.127
H4      -1.984260473    0.604030556   -4.175681040 XXXX 1      h1      H   0.127
H5      -4.913706113   -1.014687487   -3.989573282 XXXX 1      h1      H   0.127
H6      -5.214862845   -2.163555149   -2.624665075 XXXX 1      h1      H   0.127
H7      -2.257838200    0.502207630   -1.380336624 XXXX 1      h1      H   0.127
H8      -3.134637906    1.134604292    0.461835059 XXXX 1      h1      H   0.127
H9      -7.264880152   -0.656006437    0.954060774 XXXX 1      h1      H   0.127
H10     -6.066534907   -3.200359372    2.107523836 XXXX 1      h1      H   0.127
H11     -3.535110815   -2.554202111    1.274128686 XXXX 1      h1      H   0.127
H12     -5.463675970    1.049770820   -0.637093761 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     555.8331
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.765444808   -2.506796030   -2.651285644 XXXX 1      c3a     C  -0.127
C2      -2.482564703   -1.554141571   -1.768003167 XXXX 1      c3a     C   0.095
C3      -2.635899917    0.270939261   -3.307938477 XXXX 1      c3a     C  -0.127
C4      -3.661555194   -0.387513939   -3.702056982 XXXX 1      c3a     C  -0.127
C5      -3.891896772   -1.843071777   -3.107486868 XXXX 1      c3a     C  -0.127
C6      -2.531085272   -0.240779050   -1.993468338 XXXX 1      c3a     C  -0.127
O1      -0.189036379   -0.495980818    0.938391063 XXXX 1      o1=     O  -0.500
C7      -1.347703673   -1.135350143    0.810813507 XXXX 1      c3"     C   0.532
N1      -2.450015058   -0.654746214    1.783183401 XXXX 1      n3mh    N  -0.462
N2      -1.871894368   -1.204210277   -0.522934955 XXXX 1      n3mh    N  -0.462
H1      -2.249248414    0.113666257    2.133648953 XXXX 1      h1n     H   0.351
H2      -1.150509124   -0.292363622   -0.795950032 XXXX 1      h1n     H   0.351
C8      -3.591372766   -0.815394811    0.892298456 XXXX 1      c3a     C   0.095
C9      -4.149738281    0.268885956    0.422454921 XXXX 1      c3a     C  -0.127
C10     -6.235079680   -0.910268586    0.851563900 XXXX 1      c3a     C  -0.127
C11     -5.483084175   -2.336389894    1.435387733 XXXX 1      c3a     C  -0.127
C12     -4.249527039   -1.894737553    1.009275293 XXXX 1      c3a     C  -0.127
C13     -5.504714015    0.158068781    0.061619122 XXXX 1      c3a     C  -0.127
H3      -2.951350698   -3.522578231   -2.341211598 XXXX 1      h1      H   0.127
H4      -1.871763038    0.493947322   -4.060418546 XXXX 1      h1      H   0.127
H5      -4.322969048   -0.851655625   -4.293515747 XXXX 1      h1      H   0.127
H6      -5.175392346   -2.194340418   -3.083394307 XXXX 1      h1      H   0.127
H7      -2.459095186    0.842053211   -1.495158547 XXXX 1      h1      H   0.127
H8      -3.632153612    1.344818480    0.572585033 XXXX 1      h1      H   0.127
H9      -7.422487873   -0.434967499    0.749017695 XXXX 1      h1      H   0.127
H10     -6.212572914   -2.826441828    2.019727342 XXXX 1      h1      H   0.127
H11     -3.721985421   -3.021441458    1.177875380 XXXX 1      h1      H   0.127
H12     -5.338058603    1.428599562   -0.651035084 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     610.7021
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.630872858   -2.605051173   -2.672156621 XXXX 1      c3a     C  -0.127
C2      -2.544176710   -1.578191602   -1.738154211 XXXX 1      c3a     C   0.095
C3      -2.549248074    0.125812933   -3.247103670 XXXX 1      c3a     C  -0.127
C4      -3.634068673   -0.371845029   -3.657429849 XXXX 1      c3a     C  -0.127
C5      -3.976660531   -1.726509167   -3.230866193 XXXX 1      c3a     C  -0.127
C6      -2.538507354   -0.080724571   -2.132314004 XXXX 1      c3a     C  -0.127
O1      -0.386278809   -0.436674403    0.828896834 XXXX 1      o1=     O  -0.500
C7      -1.364347596   -1.098945411    0.795067171 XXXX 1      c3"     C   0.532
N1      -2.370877442   -0.567597002    1.869498747 XXXX 1      n3mh    N  -0.462
N2      -1.986428549   -1.312088454   -0.550009761 XXXX 1      n3mh    N  -0.462
H1      -1.871597538    0.372031323    2.481189682 XXXX 1      h1n     H   0.351
H2      -1.010399964   -0.758104693   -0.841201184 XXXX 1      h1n     H   0.351
C8      -3.513823805   -0.783799468    1.017207879 XXXX 1      c3a     C   0.095
C9      -4.129803328    0.184553140    0.439646177 XXXX 1      c3a     C  -0.127
C10     -6.097276243   -0.903697168    0.849624528 XXXX 1      c3a     C  -0.127
C11     -5.548504680   -2.267951769    1.448022692 XXXX 1      c3a     C  -0.127
C12     -4.227870505   -2.089156472    1.043272925 XXXX 1      c3a     C  -0.127
C13     -5.510923776    0.260115653    0.153514847 XXXX 1      c3a     C  -0.127
H3      -2.742233964   -4.145461572   -2.131217059 XXXX 1      h1      H   0.127
H4      -1.749953118    0.456386658   -3.907473229 XXXX 1      h1      H   0.127
H5      -3.947101705   -0.238090920   -5.075737034 XXXX 1      h1      H   0.127
H6      -4.665074647   -2.257709648   -3.664933232 XXXX 1      h1      H   0.127
H7      -2.561916715    0.913388490   -1.452086378 XXXX 1      h1      H   0.127
H8      -4.233161611    1.281769483    0.545265750 XXXX 1      h1      H   0.127
H9      -7.330211677   -0.566562266    0.688177113 XXXX 1      h1      H   0.127
H10     -6.376353378   -2.648931601    2.077267745 XXXX 1      h1      H   0.127
H11     -3.850420133   -3.104649576    1.088597699 XXXX 1      h1      H   0.127
H12     -5.687321975    1.227245850   -0.333137316 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     567.0753
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.619103557   -2.652757989   -2.651864172 XXXX 1      c3a     C  -0.127
C2      -2.585006578   -1.509887939   -1.639306777 XXXX 1      c3a     C   0.095
C3      -2.440320162    0.049166203   -3.363467330 XXXX 1      c3a     C  -0.127
C4      -3.664584810   -0.426274972   -3.720837779 XXXX 1      c3a     C  -0.127
C5      -3.977249121   -1.682638924   -3.271274451 XXXX 1      c3a     C  -0.127
C6      -2.485623061    0.024216562   -2.086703588 XXXX 1      c3a     C  -0.127
O1      -0.495917433   -0.383174940    0.694621583 XXXX 1      o1=     O  -0.500
C7      -1.461396753   -0.988263632    0.802908905 XXXX 1      c3"     C   0.532
N1      -2.260557480   -0.567875683    1.919775408 XXXX 1      n3mh    N  -0.462
N2      -1.991503770   -1.424668617   -0.532660528 XXXX 1      n3mh    N  -0.462
H1      -1.810735042    0.403045518    2.549095979 XXXX 1      h1n     H   0.351
H2      -1.212664251   -1.414511648   -1.091870765 XXXX 1      h1n     H   0.351
C8      -3.495050853   -0.827126533    1.178758645 XXXX 1      c3a     C   0.095
C9      -4.210210387    0.189150222    0.447135634 XXXX 1      c3a     C  -0.127
C10     -5.985169201   -0.890272745    0.823353120 XXXX 1      c3a     C  -0.127
C11     -5.636035400   -2.115327522    1.384274438 XXXX 1      c3a     C  -0.127
C12     -4.229438091   -2.277127426    1.091447520 XXXX 1      c3a     C  -0.127
C13     -5.473841187    0.270217157    0.234973356 XXXX 1      c3a     C  -0.127
H3      -2.551974944   -3.764489632   -2.355484160 XXXX 1      h1      H   0.127
H4      -1.896522035    0.640127869   -3.847727093 XXXX 1      h1      H   0.127
H5      -3.562401273    0.353690934   -5.315351460 XXXX 1      h1      H   0.127
H6      -4.535609952   -2.527911100   -4.038735675 XXXX 1      h1      H   0.127
H7      -2.502297690    0.858660944   -1.482179877 XXXX 1      h1      H   0.127
H8      -4.342379323    1.183548813    0.446016618 XXXX 1      h1      H   0.127
H9      -7.000790828   -0.760951793    0.812605111 XXXX 1      h1      H   0.127
H10     -6.460526730   -2.651950443    2.106452625 XXXX 1      h1      H   0.127
H11     -3.789985976   -3.251450661    0.987413614 XXXX 1      h1      H   0.127
H12     -6.118451922    1.009300388   -0.023201389 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     520.6212
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.717669512   -2.433840499   -2.548370438 XXXX 1      c3a     C  -0.127
C2      -2.665300612   -1.335046884   -1.497820317 XXXX 1      c3a     C   0.095
C3      -2.408372366   -0.016886791   -3.522507269 XXXX 1      c3a     C  -0.127
C4      -3.614843493   -0.465438136   -3.901671687 XXXX 1      c3a     C  -0.127
C5      -3.957556025   -1.794986789   -3.115335978 XXXX 1      c3a     C  -0.127
C6      -2.305421131    0.039657630   -2.008358671 XXXX 1      c3a     C  -0.127
O1      -0.403466465   -0.278328732    0.488746889 XXXX 1      o1=     O  -0.500
C7      -1.524667053   -0.865635312    0.831209329 XXXX 1      c3"     C   0.532
N1      -2.173517790   -0.718462832    1.969812592 XXXX 1      n3mh    N  -0.462
N2      -1.968458439   -1.527261873   -0.415020599 XXXX 1      n3mh    N  -0.462
H1      -2.174392795    0.154692114    2.171543738 XXXX 1      h1n     H   0.351
H2      -1.120637635   -1.876797266   -1.158862817 XXXX 1      h1n     H   0.351
C8      -3.623052791   -0.968571644    1.220575216 XXXX 1      c3a     C   0.095
C9      -4.317583566    0.218138660    0.508667514 XXXX 1      c3a     C  -0.127
C10     -5.879810978   -0.851389796    0.751779505 XXXX 1      c3a     C  -0.127
C11     -5.690638957   -2.096086165    1.276112126 XXXX 1      c3a     C  -0.127
C12     -4.316189400   -2.350829108    1.133961029 XXXX 1      c3a     C  -0.127
C13     -5.467193736    0.154156638    0.202394216 XXXX 1      c3a     C  -0.127
H3      -2.633324113   -3.508011534   -2.789257806 XXXX 1      h1      H   0.127
H4      -2.578432786    1.398507997   -4.204183723 XXXX 1      h1      H   0.127
H5      -3.621759041    0.106330064   -4.605681149 XXXX 1      h1      H   0.127
H6      -4.611160441   -2.628297185   -3.135305628 XXXX 1      h1      H   0.127
H7      -2.156055031    1.339211143   -1.609939272 XXXX 1      h1      H   0.127
H8      -4.019727799    1.364169239    0.134425505 XXXX 1      h1      H   0.127
H9      -7.023099376   -0.400532126    1.055138823 XXXX 1      h1      H   0.127
H10     -6.362800497   -2.559909334    1.781335442 XXXX 1      h1      H   0.127
H11     -3.862797173   -3.516391109    0.771369965 XXXX 1      h1      H   0.127
H12     -5.933037815    1.222007022    0.067886457 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     540.0890
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.883769653   -2.117845974   -2.424665144 XXXX 1      c3a     C  -0.127
C2      -2.680951105   -1.144993077   -1.399190867 XXXX 1      c3a     C   0.095
C3      -2.394512973    0.041440082   -3.643878254 XXXX 1      c3a     C  -0.127
C4      -3.551631768   -0.640081719   -3.984429320 XXXX 1      c3a     C  -0.127
C5      -3.884934618   -1.902962593   -3.010234655 XXXX 1      c3a     C  -0.127
C6      -2.147812949    0.049256772   -1.998831083 XXXX 1      c3a     C  -0.127
O1      -0.338485725   -0.184835920    0.321600787 XXXX 1      o1=     O  -0.500
C7      -1.499319116   -0.723350815    0.749144186 XXXX 1      c3"     C   0.532
N1      -2.153829336   -0.900675879    1.952032355 XXXX 1      n3mh    N  -0.462
N2      -1.908011621   -1.674528933   -0.261251881 XXXX 1      n3mh    N  -0.462
H1      -2.521279646    0.209847705    2.090438856 XXXX 1      h1n     H   0.351
H2      -1.281672068   -2.182144428   -0.794979297 XXXX 1      h1n     H   0.351
C8      -3.745737189   -1.105482180    1.283144220 XXXX 1      c3a     C   0.095
C9      -4.249271338    0.243224282    0.611000519 XXXX 1      c3a     C  -0.127
C10     -5.954871520   -0.869018895    0.729294264 XXXX 1      c3a     C  -0.127
C11     -5.679387389   -2.071007801    1.144755689 XXXX 1      c3a     C  -0.127
C12     -4.378257095   -2.397769140    1.177460389 XXXX 1      c3a     C  -0.127
C13     -5.518831551    0.125335044    0.105702509 XXXX 1      c3a     C  -0.127
H3      -2.696792443   -3.204193967   -2.936322190 XXXX 1      h1      H   0.127
H4      -2.838784414    1.218747338   -4.058072040 XXXX 1      h1      H   0.127
H5      -4.363101843    0.380951924   -4.825372544 XXXX 1      h1      H   0.127
H6      -4.864786623   -2.583738005   -2.486480079 XXXX 1      h1      H   0.127
H7      -1.820880018    1.187325672   -1.735811663 XXXX 1      h1      H   0.127
H8      -3.506836943    1.307171877    0.071497691 XXXX 1      h1      H   0.127
H9      -6.824876143   -0.312164402    1.225520662 XXXX 1      h1      H   0.127
H10     -6.653429021   -2.793216898    1.671428408 XXXX 1      h1      H   0.127
H11     -4.024787659   -3.323583802    0.845793885 XXXX 1      h1      H   0.127
H12     -5.879960927    1.263689303    0.071316058 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     437.4614
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.950316108   -1.846429904   -2.219808125 XXXX 1      c3a     C  -0.127
C2      -2.612984377   -0.977261325   -1.310949971 XXXX 1      c3a     C   0.095
C3      -2.397441760    0.127138599   -3.656337879 XXXX 1      c3a     C  -0.127
C4      -3.569928222   -0.824978988   -4.043460165 XXXX 1      c3a     C  -0.127
C5      -3.943020722   -1.925132819   -3.043771216 XXXX 1      c3a     C  -0.127
C6      -2.034699444    0.063361916   -2.115683048 XXXX 1      c3a     C  -0.127
O1      -0.326101059   -0.092793780    0.201084704 XXXX 1      o1=     O  -0.500
C7      -1.375687051   -0.648393904    0.592973247 XXXX 1      c3"     C   0.532
N1      -2.215405762   -1.022388689    1.871702786 XXXX 1      n3mh    N  -0.462
N2      -1.871598858   -1.784256206   -0.104385839 XXXX 1      n3mh    N  -0.462
H1      -2.673002064   -0.158433410    2.233894060 XXXX 1      h1n     H   0.351
H2      -1.260402657   -2.602655521   -0.421975051 XXXX 1      h1n     H   0.351
C8      -3.786966780   -1.189445344    1.360439423 XXXX 1      c3a     C   0.095
C9      -4.116378377    0.229938561    0.715331913 XXXX 1      c3a     C  -0.127
C10     -6.170153576   -0.892182591    0.724669428 XXXX 1      c3a     C  -0.127
C11     -5.703428690   -2.120267375    1.045219245 XXXX 1      c3a     C  -0.127
C12     -4.428226731   -2.381609201    1.225337364 XXXX 1      c3a     C  -0.127
C13     -5.510793225    0.191231086   -0.013916079 XXXX 1      c3a     C  -0.127
H3      -2.606665095   -2.720474157   -2.616211433 XXXX 1      h1      H   0.127
H4      -2.858060970    0.971493755   -3.851191708 XXXX 1      h1      H   0.127
H5      -4.516108988   -0.190109902   -4.592716726 XXXX 1      h1      H   0.127
H6      -4.911545407   -2.192151580   -2.264306070 XXXX 1      h1      H   0.127
H7      -1.417735470    0.756777665   -1.705514859 XXXX 1      h1      H   0.127
H8      -3.257139695    0.774285163    0.369761947 XXXX 1      h1      H   0.127
H9      -6.756013676   -0.422481506    1.438785402 XXXX 1      h1      H   0.127
H10     -6.579054411   -2.801954853    1.338992957 XXXX 1      h1      H   0.127
H11     -3.997765997   -3.392667168    1.032423462 XXXX 1      h1      H   0.127
H12     -5.924323773    1.098225492   -0.029455022 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     671.4212
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -3.012595585   -1.653166897   -1.993960362 XXXX 1      c3a     C  -0.127
C2      -2.467358228   -0.823753520   -1.223154461 XXXX 1      c3a     C   0.095
C3      -2.438031997    0.107822361   -3.579735250 XXXX 1      c3a     C  -0.127
C4      -3.566228275   -0.973032059   -4.054183183 XXXX 1      c3a     C  -0.127
C5      -4.048007887   -1.876169348   -3.139784729 XXXX 1      c3a     C  -0.127
C6      -1.963976677    0.051471107   -2.287481909 XXXX 1      c3a     C  -0.127
O1      -0.347823845    0.002665071    0.115260058 XXXX 1      o1=     O  -0.500
C7      -1.251123355   -0.695540221    0.472333992 XXXX 1      c3"     C   0.532
N1      -2.298061099   -1.085402774    1.741915862 XXXX 1      n3mh    N  -0.462
N2      -1.822961079   -1.828598676   -0.014565317 XXXX 1      n3mh    N  -0.462
H1      -2.631332798   -0.593293868    2.598549960 XXXX 1      h1n     H   0.351
H2      -1.287506207   -2.823887520   -0.056353163 XXXX 1      h1n     H   0.351
C8      -3.748575869   -1.187059655    1.423513267 XXXX 1      c3a     C   0.095
C9      -4.059114801    0.119533928    0.809087031 XXXX 1      c3a     C  -0.127
C10     -6.393572010   -0.865255141    0.683685089 XXXX 1      c3a     C  -0.127
C11     -5.764637071   -2.186885818    0.945279578 XXXX 1      c3a     C  -0.127
C12     -4.460609367   -2.340904770    1.273288522 XXXX 1      c3a     C  -0.127
C13     -5.416183736    0.205100638   -0.051407578 XXXX 1      c3a     C  -0.127
H3      -2.158167975   -2.522730768   -2.077378343 XXXX 1      h1      H   0.127
H4      -3.036891908    1.613890290   -3.988098158 XXXX 1      h1      H   0.127
H5      -4.745413388   -1.188501446   -4.245330388 XXXX 1      h1      H   0.127
H6      -4.825480888   -1.606558059   -2.490595371 XXXX 1      h1      H   0.127
H7      -0.861381860    0.598628516   -1.629369094 XXXX 1      h1      H   0.127
H8      -2.985755806    0.436916912    0.701274679 XXXX 1      h1      H   0.127
H9      -7.021160966   -0.495481938    1.765854906 XXXX 1      h1      H   0.127
H10     -6.460423898   -2.949571785    0.983766724 XXXX 1      h1      H   0.127
H11     -3.910306810   -3.540835031    1.334760365 XXXX 1      h1      H   0.127
H12     -6.135745736    1.259963498   -0.254652485 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     717.1561
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -3.149727249   -1.593540901   -1.829621705 XXXX 1      c3a     C  -0.127
C2      -2.283093619   -0.694860698   -1.165280799 XXXX 1      c3a     C   0.095
C3      -2.601339212    0.126302842   -3.554850200 XXXX 1      c3a     C  -0.127
C4      -3.513498257   -1.095838241   -4.032205610 XXXX 1      c3a     C  -0.127
C5      -4.051839650   -1.788255624   -3.146326366 XXXX 1      c3a     C  -0.127
C6      -1.852215629    0.044496784   -2.369257769 XXXX 1      c3a     C  -0.127
O1      -0.380042780    0.092348227    0.062257174 XXXX 1      o1=     O  -0.500
C7      -1.203461077   -0.841234028    0.483508430 XXXX 1      c3"     C   0.532
N1      -2.335315299   -1.110975338    1.618053346 XXXX 1      n3mh    N  -0.462
N2      -1.720785534   -1.815559112   -0.041695004 XXXX 1      n3mh    N  -0.462
H1      -2.329453430   -0.901074837    2.841459672 XXXX 1      h1n     H   0.351
H2      -1.529497188   -2.665921422    0.286624273 XXXX 1      h1n     H   0.351
C8      -3.680265207   -1.136178711    1.450951352 XXXX 1      c3a     C   0.095
C9      -4.088760128   -0.036990321    0.877249995 XXXX 1      c3a     C  -0.127
C10     -6.557349276   -0.804399446    0.635680466 XXXX 1      c3a     C  -0.127
C11     -5.839818933   -2.204547216    0.826804288 XXXX 1      c3a     C  -0.127
C12     -4.477277045   -2.321453939    1.324557314 XXXX 1      c3a     C  -0.127
C13     -5.320811298    0.168946011    0.021173904 XXXX 1      c3a     C  -0.127
H3      -1.964397939   -2.341885465   -1.717059127 XXXX 1      h1      H   0.127
H4      -2.684466436    1.118349295   -3.878029666 XXXX 1      h1      H   0.127
H5      -5.036703373   -1.536379438   -4.410665886 XXXX 1      h1      H   0.127
H6      -5.025926874   -1.040727392   -2.778918898 XXXX 1      h1      H   0.127
H7      -0.797835245    0.424101997   -2.148959316 XXXX 1      h1      H   0.127
H8      -3.015025537    0.700391505    0.817442273 XXXX 1      h1      H   0.127
H9      -7.129821539   -0.637556992    1.659947539 XXXX 1      h1      H   0.127
H10     -6.546049131   -3.396506169    0.736663954 XXXX 1      h1      H   0.127
H11     -4.047518668   -3.225755282    1.681876279 XXXX 1      h1      H   0.127
H12     -5.992784234    1.153669132   -0.426730549 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     536.5250
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -3.293664754   -1.590292349   -1.697259495 XXXX 1      c3a     C  -0.127
C2      -2.152018930   -0.658402440   -1.206925957 XXXX 1      c3a     C   0.095
C3      -2.824858627    0.060077345   -3.532043553 XXXX 1      c3a     C  -0.127
C4      -3.501927909   -1.160677168   -4.069391661 XXXX 1      c3a     C  -0.127
C5      -4.019312318   -1.681236251   -2.972355043 XXXX 1      c3a     C  -0.127
C6      -1.733379486    0.012760834   -2.375191067 XXXX 1      c3a     C  -0.127
O1      -0.436533200    0.147363899    0.053554682 XXXX 1      o1=     O  -0.500
C7      -1.185226790   -0.934320152    0.622141784 XXXX 1      c3"     C   0.532
N1      -2.294557389   -1.096000900    1.574505920 XXXX 1      n3mh    N  -0.462
N2      -1.579483829   -1.758039465   -0.170599073 XXXX 1      n3mh    N  -0.462
H1      -1.855436780   -1.272401125    2.399131568 XXXX 1      h1n     H   0.351
H2      -1.853434190   -2.693767356    0.529975601 XXXX 1      h1n     H   0.351
C8      -3.630436963   -1.129735911    1.455293725 XXXX 1      c3a     C   0.095
C9      -4.155538520   -0.110506880    0.891818732 XXXX 1      c3a     C  -0.127
C10     -6.588497235   -0.766262150    0.561338317 XXXX 1      c3a     C  -0.127
C11     -5.935842779   -2.204832265    0.708051340 XXXX 1      c3a     C  -0.127
C12     -4.526760936   -2.259938421    1.367740857 XXXX 1      c3a     C  -0.127
C13     -5.299956163    0.070612489    0.181357739 XXXX 1      c3a     C  -0.127
H3      -2.464592198   -2.318281651   -2.166693467 XXXX 1      h1      H   0.127
H4      -2.155829240    0.980834546   -4.153153914 XXXX 1      h1      H   0.127
H5      -3.995841765   -1.218352400   -4.780213458 XXXX 1      h1      H   0.127
H6      -5.107672876   -0.786096847   -3.049811132 XXXX 1      h1      H   0.127
H7      -0.803299444    0.396806530   -2.889500960 XXXX 1      h1      H   0.127
H8      -3.598044053    1.010434852    0.816787758 XXXX 1      h1      H   0.127
H9      -7.198533448   -0.695541207    1.368766759 XXXX 1      h1      H   0.127
H10     -6.368922938   -3.334991998    0.598112422 XXXX 1      h1      H   0.127
H11     -4.171183265   -3.075922028    2.059026378 XXXX 1      h1      H   0.127
H12     -5.443453555    0.865041227   -0.446026863 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     664.6968
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -3.103523381   -1.482824712   -1.753009572 XXXX 1      c3a     C  -0.127
C2      -2.279337565   -0.689713688   -1.316320265 XXXX 1      c3a     C   0.095
C3      -2.739835728   -0.008721507   -3.472989565 XXXX 1      c3a     C  -0.127
C4      -3.542936361   -1.099162557   -4.158178774 XXXX 1      c3a     C  -0.127
C5      -4.011008195   -1.729820754   -3.056291305 XXXX 1      c3a     C  -0.127
C6      -1.892855390    0.042940082   -2.384148218 XXXX 1      c3a     C  -0.127
O1      -0.506828345    0.023306086    0.150211792 XXXX 1      o1=     O  -0.500
C7      -1.048357984   -0.921515373    0.677306056 XXXX 1      c3"     C   0.532
N1      -2.271638199   -1.163464215    1.500184240 XXXX 1      n3mh    N  -0.462
N2      -1.502916727   -1.786676336   -0.180405864 XXXX 1      n3mh    N  -0.462
H1      -1.910286450   -1.042556081    2.841860366 XXXX 1      h1n     H   0.351
H2      -1.797100962   -2.701971105    0.409865235 XXXX 1      h1n     H   0.351
C8      -3.763734901   -1.087001267    1.643965982 XXXX 1      c3a     C   0.095
C9      -4.158186710   -0.105171553    0.751405250 XXXX 1      c3a     C  -0.127
C10     -6.588879913   -0.810246347    0.563509162 XXXX 1      c3a     C  -0.127
C11     -5.812205189   -2.262763174    0.763072071 XXXX 1      c3a     C  -0.127
C12     -4.477900810   -2.291778717    1.291468617 XXXX 1      c3a     C  -0.127
C13     -5.413449676    0.284677343    0.211157552 XXXX 1      c3a     C  -0.127
H3      -2.485033131   -2.483849118   -2.015669457 XXXX 1      h1      H   0.127
H4      -2.127815952    0.663273054   -3.992192954 XXXX 1      h1      H   0.127
H5      -4.010355161   -1.052942031   -5.498180110 XXXX 1      h1      H   0.127
H6      -4.694060967   -1.082849207   -2.696950710 XXXX 1      h1      H   0.127
H7      -1.236691777    0.871730794   -2.680258826 XXXX 1      h1      H   0.127
H8      -3.293954329    0.454130997    0.588866249 XXXX 1      h1      H   0.127
H9      -7.599096331   -0.441081696    1.223856783 XXXX 1      h1      H   0.127
H10     -6.462562035   -3.360580581    1.665145091 XXXX 1      h1      H   0.127
H11     -4.012565678   -2.350646445    2.421063519 XXXX 1      h1      H   0.127
H12     -5.834645563    1.405977813   -0.277168453 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     719.4846
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -3.037774263   -1.531314722   -1.914119647 XXXX 1      c3a     C  -0.127
C2      -2.321906948   -0.762155612   -1.367170836 XXXX 1      c3a     C   0.095
C3      -2.654472743   -0.085722069   -3.504092977 XXXX 1      c3a     C  -0.127
C4      -3.550561063   -0.988637042   -4.243762522 XXXX 1      c3a     C  -0.127
C5      -3.965445099   -1.768953365   -3.078387893 XXXX 1      c3a     C  -0.127
C6      -2.058979231    0.088477055   -2.366069030 XXXX 1      c3a     C  -0.127
O1      -0.544452627   -0.074059855    0.285542290 XXXX 1      o1=     O  -0.500
C7      -1.031070999   -0.918910125    0.705624017 XXXX 1      c3"     C   0.532
N1      -2.179802694   -1.208502420    1.584096420 XXXX 1      n3mh    N  -0.462
N2      -1.402258523   -1.789195362   -0.251859392 XXXX 1      n3mh    N  -0.462
H1      -2.269489261   -0.855870770    2.286203971 XXXX 1      h1n     H   0.351
H2      -1.872863331   -2.594416408   -0.039734860 XXXX 1      h1n     H   0.351
C8      -3.886496968   -1.059597317    1.712329783 XXXX 1      c3a     C   0.095
C9      -4.189407488   -0.059977064    0.615432784 XXXX 1      c3a     C  -0.127
C10     -6.469032709   -0.881261692    0.576431175 XXXX 1      c3a     C  -0.127
C11     -5.741729030   -2.278005404    0.888886583 XXXX 1      c3a     C  -0.127
C12     -4.434217599   -2.277039987    1.264984844 XXXX 1      c3a     C  -0.127
C13     -5.599194627    0.432722463    0.268998853 XXXX 1      c3a     C  -0.127
H3      -2.671946418   -2.544593673   -1.710331394 XXXX 1      h1      H   0.127
H4      -2.394469522    0.513752692   -4.483374640 XXXX 1      h1      H   0.127
H5      -3.867599606   -0.883414878   -5.599399242 XXXX 1      h1      H   0.127
H6      -4.722076695   -1.293248855   -2.211913065 XXXX 1      h1      H   0.127
H7      -1.266585102    1.281350755   -2.019611751 XXXX 1      h1      H   0.127
H8      -3.047221821    0.226233008    0.241272951 XXXX 1      h1      H   0.127
H9      -7.722392297   -0.353678979    0.840573555 XXXX 1      h1      H   0.127
H10     -6.286896730   -2.697238699    2.069320941 XXXX 1      h1      H   0.127
H11     -4.142660295   -2.135128016    2.614996716 XXXX 1      h1      H   0.127
H12     -5.989826759    1.578475645    0.086416050 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     601.2746
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -3.097988382   -1.761451624   -2.129837843 XXXX 1      c3a     C  -0.127
C2      -2.241988154   -0.854722078   -1.348560042 XXXX 1      c3a     C   0.095
C3      -2.593031219   -0.124553660   -3.700332213 XXXX 1      c3a     C  -0.127
C4      -3.551177618   -0.873889283   -4.271718772 XXXX 1      c3a     C  -0.127
C5      -3.912334458   -1.782056389   -3.080303609 XXXX 1      c3a     C  -0.127
C6      -2.152568825    0.215109051   -2.279511694 XXXX 1      c3a     C  -0.127
O1      -0.500942166   -0.057033501    0.422095697 XXXX 1      o1=     O  -0.500
C7      -1.191806312   -1.058385730    0.734374211 XXXX 1      c3"     C   0.532
N1      -2.105347827   -1.257088325    1.688248683 XXXX 1      n3mh    N  -0.462
N2      -1.297097879   -1.723161673   -0.390665146 XXXX 1      n3mh    N  -0.462
H1      -2.465495252   -0.242812705    2.541937316 XXXX 1      h1n     H   0.351
H2      -2.054065535   -2.763697710   -0.359078526 XXXX 1      h1n     H   0.351
C8      -3.929218611   -1.017509994    1.613611866 XXXX 1      c3a     C   0.095
C9      -4.239564015    0.004078722    0.512999515 XXXX 1      c3a     C  -0.127
C10     -6.305468831   -0.913580520    0.598228025 XXXX 1      c3a     C  -0.127
C11     -5.737215099   -2.222075520    1.052646976 XXXX 1      c3a     C  -0.127
C12     -4.384858590   -2.227910613    1.323865161 XXXX 1      c3a     C  -0.127
C13     -5.761594812    0.468440005    0.364199981 XXXX 1      c3a     C  -0.127
H3      -3.038037820   -2.678020958   -1.410799511 XXXX 1      h1      H   0.127
H4      -2.527144973    0.505894282   -4.770686016 XXXX 1      h1      H   0.127
H5      -3.618693140   -0.770495842   -5.130579877 XXXX 1      h1      H   0.127
H6      -4.879176142   -1.547764158   -2.096435851 XXXX 1      h1      H   0.127
H7      -1.641880207    1.085798603   -1.587972916 XXXX 1      h1      H   0.127
H8      -3.359939225    0.365082036    0.005176551 XXXX 1      h1      H   0.127
H9      -7.379171525   -0.656753442    0.328193634 XXXX 1      h1      H   0.127
H10     -6.062249624   -1.886682984    1.960736898 XXXX 1      h1      H   0.127
H11     -4.476977075   -2.419367967    2.454042926 XXXX 1      h1      H   0.127
H12     -6.048805648    1.431047874    0.472797637 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     504.8222
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -3.077677264   -2.034634515   -2.206878744 XXXX 1      c3a     C  -0.127
C2      -2.172882813   -1.024646084   -1.408753312 XXXX 1      c3a     C   0.095
C3      -2.497009441   -0.073715924   -3.911345644 XXXX 1      c3a     C  -0.127
C4      -3.560945069   -0.814518115   -4.136709981 XXXX 1      c3a     C  -0.127
C5      -3.941873631   -1.759153727   -3.150367060 XXXX 1      c3a     C  -0.127
C6      -2.234348457    0.321855458   -2.204637462 XXXX 1      c3a     C  -0.127
O1      -0.450429785   -0.029481305    0.600900027 XXXX 1      o1=     O  -0.500
C7      -1.357995206   -1.157509494    0.708999772 XXXX 1      c3"     C   0.532
N1      -2.152757169   -1.225613761    1.863364537 XXXX 1      n3mh    N  -0.462
N2      -1.262161191   -1.691429380   -0.551740921 XXXX 1      n3mh    N  -0.462
H1      -2.169708192   -0.335638940    2.294682423 XXXX 1      h1n     H   0.351
H2      -1.712915095   -2.385310333   -0.671889566 XXXX 1      h1n     H   0.351
C8      -3.809733902   -0.952293595    1.404341612 XXXX 1      c3a     C   0.095
C9      -4.346500762    0.071902838    0.468592118 XXXX 1      c3a     C  -0.127
C10     -6.159128986   -0.906317462    0.597105744 XXXX 1      c3a     C  -0.127
C11     -5.750356001   -2.091510772    1.185266759 XXXX 1      c3a     C  -0.127
C12     -4.378716202   -2.185069543    1.429514463 XXXX 1      c3a     C  -0.127
C13     -5.813359565    0.367289161    0.487527733 XXXX 1      c3a     C  -0.127
H3      -3.587093455   -2.763350646   -1.351945769 XXXX 1      h1      H   0.127
H4      -2.396699753    0.624009925   -4.640487902 XXXX 1      h1      H   0.127
H5      -3.647367066   -0.727354283   -5.579357114 XXXX 1      h1      H   0.127
H6      -4.863413740   -1.888941922   -2.594046978 XXXX 1      h1      H   0.127
H7      -2.027742052    0.905543336   -1.426789839 XXXX 1      h1      H   0.127
H8      -3.772221510    0.808521086   -0.164880287 XXXX 1      h1      H   0.127
H9      -7.000405096   -1.213703607   -0.124087447 XXXX 1      h1      H   0.127
H10     -6.117055220   -1.290398217    2.163349300 XXXX 1      h1      H   0.127
H11     -4.591952495   -3.017926355    2.217464154 XXXX 1      h1      H   0.127
H12     -6.273133637    1.461342785    0.765435306 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     571.3124
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -3.000997826   -2.282285879   -2.164429710 XXXX 1      c3a     C  -0.127
C2      -2.160048575   -1.216062791   -1.595586537 XXXX 1      c3a     C   0.095
C3      -2.363308815    0.042500190   -3.931775751 XXXX 1      c3a     C  -0.127
C4      -3.587522748   -0.773345395   -4.047690211 XXXX 1      c3a     C  -0.127
C5      -3.988251213   -1.719874585   -3.254255550 XXXX 1      c3a     C  -0.127
C6      -2.337101034    0.275971280   -2.250262973 XXXX 1      c3a     C  -0.127
O1      -0.445597269   -0.053798306    0.811312370 XXXX 1      o1=     O  -0.500
C7      -1.418288549   -1.127840103    0.658164629 XXXX 1      c3"     C   0.532
N1      -2.279200587   -1.181386934    1.965748581 XXXX 1      n3mh    N  -0.462
N2      -1.261673251   -1.621973791   -0.675494655 XXXX 1      n3mh    N  -0.462
H1      -1.616734583   -0.256094526    2.262321510 XXXX 1      h1n     H   0.351
H2      -1.598687875   -2.759499281   -1.094579369 XXXX 1      h1n     H   0.351
C8      -3.592841041   -0.907960944    1.179668226 XXXX 1      c3a     C   0.095
C9      -4.458248404    0.162407601    0.461953713 XXXX 1      c3a     C  -0.127
C10     -6.103476122   -0.942025788    0.548481940 XXXX 1      c3a     C  -0.127
C11     -5.767068643   -1.912539337    1.341815855 XXXX 1      c3a     C  -0.127
C12     -4.429611417   -2.156770229    1.555168623 XXXX 1      c3a     C  -0.127
C13     -5.785543824    0.277025600    0.617980527 XXXX 1      c3a     C  -0.127
H3      -3.935490607   -2.748368756   -1.546875394 XXXX 1      h1      H   0.127
H4      -2.110001489    1.006741390   -4.634257913 XXXX 1      h1      H   0.127
H5      -3.805457409   -0.840626445   -5.382799503 XXXX 1      h1      H   0.127
H6      -5.045998176   -2.294907603   -3.360930076 XXXX 1      h1      H   0.127
H7      -2.116962478    1.268371502   -1.239826064 XXXX 1      h1      H   0.127
H8      -4.099138630    1.225308943   -0.156097217 XXXX 1      h1      H   0.127
H9      -6.633744922   -1.656034301   -0.433705068 XXXX 1      h1      H   0.127
H10     -6.100222068   -1.132413419    2.339078810 XXXX 1      h1      H   0.127
H11     -4.301704223   -3.488179078    1.922474284 XXXX 1      h1      H   0.127
H12     -6.411525311    1.164901809    0.878738190 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     587.4682
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.994881169   -2.449329180   -2.150064689 XXXX 1      c3a     C  -0.127
C2      -2.193025548   -1.349984715   -1.854269148 XXXX 1      c3a     C   0.095
C3      -2.267092051    0.186116863   -3.802627617 XXXX 1      c3a     C  -0.127
C4      -3.558101734   -0.683760153   -4.049418355 XXXX 1      c3a     C  -0.127
C5      -4.000810551   -1.750758433   -3.289041722 XXXX 1      c3a     C  -0.127
C6      -2.412564722    0.130071704   -2.334262386 XXXX 1      c3a     C  -0.127
O1      -0.494655123   -0.139454960    1.020471870 XXXX 1      o1=     O  -0.500
C7      -1.371983278   -0.985525195    0.637618828 XXXX 1      c3"     C   0.532
N1      -2.374432610   -1.098154963    1.926746177 XXXX 1      n3mh    N  -0.462
N2      -1.311206370   -1.599379453   -0.764702317 XXXX 1      n3mh    N  -0.462
H1      -1.504535668   -0.345128483    2.462299436 XXXX 1      h1n     H   0.351
H2      -1.277190163   -2.672197870   -1.147656775 XXXX 1      h1n     H   0.351
C8      -3.431951516   -0.935756641    1.004359247 XXXX 1      c3a     C   0.095
C9      -4.470386315    0.289206977    0.473223817 XXXX 1      c3a     C  -0.127
C10     -6.160226918   -1.063052072    0.430397981 XXXX 1      c3a     C  -0.127
C11     -5.777647244   -1.753102972    1.564301383 XXXX 1      c3a     C  -0.127
C12     -4.465471953   -2.114839565    1.661105605 XXXX 1      c3a     C  -0.127
C13     -5.737094640    0.237241309    0.741680585 XXXX 1      c3a     C  -0.127
H3      -3.921496738   -2.780804517   -1.755793554 XXXX 1      h1      H   0.127
H4      -1.937207333    1.153954912   -4.486368570 XXXX 1      h1      H   0.127
H5      -4.079324461   -0.954285485   -4.776003504 XXXX 1      h1      H   0.127
H6      -5.040340817   -2.573761685   -4.098929601 XXXX 1      h1      H   0.127
H7      -2.147949994    1.234302927   -1.675335195 XXXX 1      h1      H   0.127
H8      -4.365003562    1.289545170    0.188014454 XXXX 1      h1      H   0.127
H9      -6.100352570   -1.683481968   -0.454355070 XXXX 1      h1      H   0.127
H10     -5.986318870   -1.308211750    2.406130067 XXXX 1      h1      H   0.127
H11     -3.874808283   -3.307645224    1.523990856 XXXX 1      h1      H   0.127
H12     -6.550926324    0.881150129    0.856684028 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     489.4609
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -3.024135742   -2.407670762   -2.254151490 XXXX 1      c3a     C  -0.127
C2      -2.121094146   -1.317373405   -1.961176564 XXXX 1      c3a     C   0.095
C3      -2.292858007    0.036941599   -3.721706349 XXXX 1      c3a     C  -0.127
C4      -3.644030649   -0.649777388   -4.041062562 XXXX 1      c3a     C  -0.127
C5      -3.943683222   -1.742129285   -3.333801545 XXXX 1      c3a     C  -0.127
C6      -2.419988868    0.055888176   -2.375375903 XXXX 1      c3a     C  -0.127
O1      -0.562539743   -0.162145222    1.040621665 XXXX 1      o1=     O  -0.500
C7      -1.415410971   -0.872452839    0.709167651 XXXX 1      c3"     C   0.532
N1      -2.341553145   -1.192826646    1.863566163 XXXX 1      n3mh    N  -0.462
N2      -1.366087160   -1.532966879   -0.727817890 XXXX 1      n3mh    N  -0.462
H1      -1.481334439   -0.822684088    2.757010389 XXXX 1      h1n     H   0.351
H2      -1.190040973   -2.509351700   -0.162526992 XXXX 1      h1n     H   0.351
C8      -3.566915000   -0.876032391    1.013443473 XXXX 1      c3a     C   0.095
C9      -4.376548475    0.351672347    0.487255228 XXXX 1      c3a     C  -0.127
C10     -6.284140007   -1.028053131    0.452763645 XXXX 1      c3a     C  -0.127
C11     -5.639084822   -1.753474248    1.507132632 XXXX 1      c3a     C  -0.127
C12     -4.371255829   -2.177968521    1.628295184 XXXX 1      c3a     C  -0.127
C13     -5.775697638    0.220703759    0.768846380 XXXX 1      c3a     C  -0.127
H3      -3.729387437   -3.469395930   -1.642812263 XXXX 1      h1      H   0.127
H4      -1.749833084    0.793715520   -4.128728023 XXXX 1      h1      H   0.127
H5      -4.376040189   -0.946958245   -4.858290210 XXXX 1      h1      H   0.127
H6      -4.508715663   -2.316409828   -3.523778192 XXXX 1      h1      H   0.127
H7      -2.152849942    1.090360593   -2.027855350 XXXX 1      h1      H   0.127
H8      -3.853977105    1.267404159    0.135130115 XXXX 1      h1      H   0.127
H9      -6.021914387   -1.142372080   -0.632826654 XXXX 1      h1      H   0.127
H10     -5.856225437   -1.481330106    2.612634146 XXXX 1      h1      H   0.127
H11     -3.506186479   -2.892493313    1.471135335 XXXX 1      h1      H   0.127
H12     -6.575194136    1.117872669    0.916813729 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     633.2604
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -3.088894770   -2.288254455   -2.407105352 XXXX 1      c3a     C  -0.127
C2      -2.029048670   -1.251228916   -1.943567598 XXXX 1      c3a     C   0.095
C3      -2.417504169   -0.234025098   -3.693534487 XXXX 1      c3a     C  -0.127
C4      -3.752045004   -0.624506076   -4.064925610 XXXX 1      c3a     C  -0.127
C5      -3.783427048   -1.716773777   -3.310498494 XXXX 1      c3a     C  -0.127
C6      -2.378079937   -0.009072651   -2.383668776 XXXX 1      c3a     C  -0.127
O1      -0.604536058   -0.132600414    1.003683612 XXXX 1      o1=     O  -0.500
C7      -1.515287079   -0.803339324    0.786500094 XXXX 1      c3"     C   0.532
N1      -2.232509087   -1.299409971    1.758432487 XXXX 1      n3mh    N  -0.462
N2      -1.424835131   -1.460373505   -0.577657158 XXXX 1      n3mh    N  -0.462
H1      -1.926870428   -1.422259112    2.701137672 XXXX 1      h1n     H   0.351
H2      -1.273929852   -2.284066714    0.398781369 XXXX 1      h1n     H   0.351
C8      -3.817464490   -0.848407502    1.142944952 XXXX 1      c3a     C   0.095
C9      -4.255270408    0.344735512    0.533770037 XXXX 1      c3a     C  -0.127
C10     -6.400458207   -0.934300320    0.552228895 XXXX 1      c3a     C  -0.127
C11     -5.493218924   -1.834948051    1.357836520 XXXX 1      c3a     C  -0.127
C12     -4.204410329   -2.179677587    1.498804535 XXXX 1      c3a     C  -0.127
C13     -5.834629490    0.266029235    0.753729642 XXXX 1      c3a     C  -0.127
H3      -3.092373751   -3.690648105   -1.761885898 XXXX 1      h1      H   0.127
H4      -1.540269718    0.538747070   -3.992822028 XXXX 1      h1      H   0.127
H5      -4.387250802   -0.624375599   -5.037512679 XXXX 1      h1      H   0.127
H6      -4.867517919   -2.725606083   -2.902348605 XXXX 1      h1      H   0.127
H7      -2.031910306    0.932813628   -2.111701206 XXXX 1      h1      H   0.127
H8      -3.209733190    1.286692673    0.020909947 XXXX 1      h1      H   0.127
H9      -6.124180316   -0.673379000   -0.813911427 XXXX 1      h1      H   0.127
H10     -5.803174976   -1.656193424    2.636904976 XXXX 1      h1      H   0.127
H11     -3.380401739   -2.797783409    1.527385471 XXXX 1      h1      H   0.127
H12     -6.265591034    1.260136014    0.892194847 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     625.0755
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -3.034163870   -2.216794714   -2.451705481 XXXX 1      c3a     C  -0.127
C2      -1.984184512   -1.243814244   -1.835188913 XXXX 1      c3a     C   0.095
C3      -2.537603629   -0.438962640   -3.728631702 XXXX 1      c3a     C  -0.127
C4      -3.838010892   -0.589388470   -4.119416375 XXXX 1      c3a     C  -0.127
C5      -3.786179622   -1.794695304   -3.287319360 XXXX 1      c3a     C  -0.127
C6      -2.305590935   -0.078874226   -2.371817522 XXXX 1      c3a     C  -0.127
O1      -0.618057659   -0.061865258    0.983223570 XXXX 1      o1=     O  -0.500
C7      -1.573178156   -0.741239960    0.784601647 XXXX 1      c3"     C   0.532
N1      -2.191274661   -1.336986273    1.626757342 XXXX 1      n3mh    N  -0.462
N2      -1.498607910   -1.405997137   -0.359950889 XXXX 1      n3mh    N  -0.462
H1      -2.502766176   -1.924504571    2.544924850 XXXX 1      h1n     H   0.351
H2      -1.394550905   -2.215648021   -0.045441689 XXXX 1      h1n     H   0.351
C8      -3.921182383   -0.897053256    1.319978188 XXXX 1      c3a     C   0.095
C9      -4.169139346    0.325438679    0.606385838 XXXX 1      c3a     C  -0.127
C10     -6.462204660   -0.859551517    0.635928870 XXXX 1      c3a     C  -0.127
C11     -5.444622147   -1.949513088    1.231321454 XXXX 1      c3a     C  -0.127
C12     -4.077673790   -2.088631653    1.326515148 XXXX 1      c3a     C  -0.127
C13     -5.802170389    0.373422194    0.733126946 XXXX 1      c3a     C  -0.127
H3      -2.442838819   -2.953067532   -2.344901886 XXXX 1      h1      H   0.127
H4      -1.676239756    0.163084893   -4.095596713 XXXX 1      h1      H   0.127
H5      -4.214317751   -0.239368436   -5.060090588 XXXX 1      h1      H   0.127
H6      -4.781561700   -2.533434929   -2.847369179 XXXX 1      h1      H   0.127
H7      -1.755791682    0.892713736   -1.998120055 XXXX 1      h1      H   0.127
H8      -3.223543584    0.891458167    0.255319632 XXXX 1      h1      H   0.127
H9      -6.373377277   -0.563112937   -0.520572714 XXXX 1      h1      H   0.127
H10     -5.774041677   -1.912699230    2.229756844 XXXX 1      h1      H   0.127
H11     -3.471882232   -3.221338881    1.570751618 XXXX 1      h1      H   0.127
H12     -6.028674360    1.427218801    0.744324387 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     525.6014
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.835179396   -2.151184703   -2.351346071 XXXX 1      c3a     C  -0.127
C2      -1.998676652   -1.280465580   -1.665886710 XXXX 1      c3a     C   0.095
C3      -2.608487479   -0.535967404   -3.788648656 XXXX 1      c3a     C  -0.127
C4      -3.905526013   -0.600441681   -4.140567528 XXXX 1      c3a     C  -0.127
C5      -3.940530738   -1.857982258   -3.362439953 XXXX 1      c3a     C  -0.127
C6      -2.203249978   -0.118430411   -2.362124999 XXXX 1      c3a     C  -0.127
O1      -0.618960530    0.047192613    0.977462619 XXXX 1      o1=     O  -0.500
C7      -1.524296585   -0.657054276    0.737576010 XXXX 1      c3"     C   0.532
N1      -2.328442066   -1.367864002    1.557129121 XXXX 1      n3mh    N  -0.462
N2      -1.594255268   -1.345322716   -0.237234997 XXXX 1      n3mh    N  -0.462
H1      -2.631798991   -2.030243787    2.227169693 XXXX 1      h1n     H   0.351
H2      -1.444853647   -2.781249151   -0.390596028 XXXX 1      h1n     H   0.351
C8      -3.767771734   -0.885647863    1.496028418 XXXX 1      c3a     C   0.095
C9      -4.207072795    0.252753332    0.730237658 XXXX 1      c3a     C  -0.127
C10     -6.431527013   -0.794269037    0.732061498 XXXX 1      c3a     C  -0.127
C11     -5.478981245   -2.057744902    1.067350545 XXXX 1      c3a     C  -0.127
C12     -4.065247496   -2.101479351    1.136734805 XXXX 1      c3a     C  -0.127
C13     -5.661242482    0.491897643    0.714938506 XXXX 1      c3a     C  -0.127
H3      -1.701461058   -2.711756335   -2.982672911 XXXX 1      h1      H   0.127
H4      -1.915812026   -0.167451483   -4.520118795 XXXX 1      h1      H   0.127
H5      -4.088602160    0.019559055   -5.089267538 XXXX 1      h1      H   0.127
H6      -4.843376955   -2.164204431   -3.060557530 XXXX 1      h1      H   0.127
H7      -1.559024650    0.651424507   -1.961029701 XXXX 1      h1      H   0.127
H8      -3.300479278    0.714996555    0.494912451 XXXX 1      h1      H   0.127
H9      -6.829175772   -0.768500256   -0.245787309 XXXX 1      h1      H   0.127
H10     -5.937391311   -2.346609236    2.082050056 XXXX 1      h1      H   0.127
H11     -3.819552672   -3.229452353    1.558324564 XXXX 1      h1      H   0.127
H12     -5.990051485    1.627848071    0.481031087 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     804.7511
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.614046324   -2.152848836   -2.270522829 XXXX 1      c3a     C  -0.127
C2      -2.056563854   -1.282198089   -1.480227766 XXXX 1      c3a     C   0.095
C3      -2.623060503   -0.527328373   -3.853099258 XXXX 1      c3a     C  -0.127
C4      -3.947373880   -0.658934336   -4.128372967 XXXX 1      c3a     C  -0.127
C5      -4.042525629   -1.867877213   -3.441690683 XXXX 1      c3a     C  -0.127
C6      -2.091244700   -0.186055548   -2.379961164 XXXX 1      c3a     C  -0.127
O1      -0.602841676    0.193399796    0.983675312 XXXX 1      o1=     O  -0.500
C7      -1.454578493   -0.604022057    0.766654778 XXXX 1      c3"     C   0.532
N1      -2.518362108   -1.329649824    1.535473016 XXXX 1      n3mh    N  -0.462
N2      -1.675687126   -1.426899495   -0.282129191 XXXX 1      n3mh    N  -0.462
H1      -2.311452443   -2.243017554    2.082330355 XXXX 1      h1n     H   0.351
H2      -1.635802616   -2.118567737   -0.480306063 XXXX 1      h1n     H   0.351
C8      -3.525237207   -0.866803638    1.628589077 XXXX 1      c3a     C   0.095
C9      -4.301924142    0.149895127    0.905257759 XXXX 1      c3a     C  -0.127
C10     -6.304090459   -0.736822986    0.844459940 XXXX 1      c3a     C  -0.127
C11     -5.569469734   -2.116463259    0.890818617 XXXX 1      c3a     C  -0.127
C12     -4.185825855   -2.167260657    0.953966341 XXXX 1      c3a     C  -0.127
C13     -5.496856825    0.581468765    0.693427373 XXXX 1      c3a     C  -0.127
H3      -1.549060701   -2.424400275   -3.317089628 XXXX 1      h1      H   0.127
H4      -2.072853536   -0.323653515   -5.014881436 XXXX 1      h1      H   0.127
H5      -4.139051404   -0.013878378   -5.011758938 XXXX 1      h1      H   0.127
H6      -5.656316255   -2.223578893   -3.076710072 XXXX 1      h1      H   0.127
H7      -1.337973313    0.514278205   -2.015007048 XXXX 1      h1      H   0.127
H8      -3.197956773    1.021733460    0.563831848 XXXX 1      h1      H   0.127
H9      -7.444264928   -1.028737560   -0.136387833 XXXX 1      h1      H   0.127
H10     -6.126664586   -2.900199678    1.911726273 XXXX 1      h1      H   0.127
H11     -4.083819721   -2.989453638    1.494164323 XXXX 1      h1      H   0.127
H12     -5.936612971    1.484793916    0.210612511 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     644.1014
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.564337754   -2.214320136   -2.377292052 XXXX 1      c3a     C  -0.127
C2      -2.158175729   -1.208719419   -1.392725515 XXXX 1      c3a     C   0.095
C3      -2.584694163   -0.432659311   -3.929532843 XXXX 1      c3a     C  -0.127
C4      -3.943465799   -0.748747683   -4.089152237 XXXX 1      c3a     C  -0.127
C5      -4.087930538   -1.917136862   -3.341374023 XXXX 1      c3a     C  -0.127
C6      -1.975838180   -0.285948933   -2.424586149 XXXX 1      c3a     C  -0.127
O1      -0.589450878    0.348513799    0.995291486 XXXX 1      o1=     O  -0.500
C7      -1.427501293   -0.631127242    0.811119841 XXXX 1      c3"     C   0.532
N1      -2.488932530   -1.287052984    1.566109455 XXXX 1      n3mh    N  -0.462
N2      -1.712423540   -1.417007730   -0.339058314 XXXX 1      n3mh    N  -0.462
H1      -2.021711570   -2.289735871    1.904682472 XXXX 1      h1n     H   0.351
H2      -1.706790574   -2.856501210   -0.571873394 XXXX 1      h1n     H   0.351
C8      -3.550532197   -0.884673108    1.660929794 XXXX 1      c3a     C   0.095
C9      -4.251405507    0.110756861    1.102902484 XXXX 1      c3a     C  -0.127
C10     -6.179058626   -0.705907499    0.892880523 XXXX 1      c3a     C  -0.127
C11     -5.700186349   -2.126953682    0.755007012 XXXX 1      c3a     C  -0.127
C12     -4.352945198   -2.146337849    0.834119589 XXXX 1      c3a     C  -0.127
C13     -5.411629620    0.585670522    0.669985987 XXXX 1      c3a     C  -0.127
H3      -2.003440503   -2.052825950   -3.087255049 XXXX 1      h1      H   0.127
H4      -2.277064704   -0.380972324   -5.001082291 XXXX 1      h1      H   0.127
H5      -4.485270000   -0.257489128   -4.921300463 XXXX 1      h1      H   0.127
H6      -5.082875234   -2.053826344   -3.339082160 XXXX 1      h1      H   0.127
H7      -1.129705454    0.506775991   -2.193706254 XXXX 1      h1      H   0.127
H8      -3.663502486    1.099599422    0.767158459 XXXX 1      h1      H   0.127
H9      -7.461330459   -1.004275763    0.578029604 XXXX 1      h1      H   0.127
H10     -6.164955060   -3.203303276    1.239322565 XXXX 1      h1      H   0.127
H11     -4.096739547   -3.200604603    1.537077012 XXXX 1      h1      H   0.127
H12     -5.808523268    1.292846170   -0.032664490 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     639.7369
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.628353252   -2.284773386   -2.500325972 XXXX 1      c3a     C  -0.127
C2      -2.183497574   -1.136250518   -1.401298747 XXXX 1      c3a     C   0.095
C3      -2.643035671   -0.251907715   -3.909516255 XXXX 1      c3a     C  -0.127
C4      -3.898749500   -0.843168938   -3.972017045 XXXX 1      c3a     C  -0.127
C5      -3.970927909   -2.000548730   -3.312721344 XXXX 1      c3a     C  -0.127
C6      -1.944258615   -0.321706918   -2.444735538 XXXX 1      c3a     C  -0.127
O1      -0.572459369    0.407297035    0.998643593 XXXX 1      o1=     O  -0.500
C7      -1.375638984   -0.678574136    0.875648810 XXXX 1      c3"     C   0.532
N1      -2.297467044   -1.292738858    1.646990196 XXXX 1      n3mh    N  -0.462
N2      -1.785082131   -1.434820728   -0.403286571 XXXX 1      n3mh    N  -0.462
H1      -1.602306134   -2.053579600    1.779169827 XXXX 1      h1n     H   0.351
H2      -1.651449225   -2.808622239   -0.455453274 XXXX 1      h1n     H   0.351
C8      -3.677193438   -0.925338787    1.616249597 XXXX 1      c3a     C   0.095
C9      -4.181767163    0.182263291    1.148600450 XXXX 1      c3a     C  -0.127
C10     -6.145095923   -0.673471145    0.923410226 XXXX 1      c3a     C  -0.127
C11     -5.846003348   -2.117785579    0.706120456 XXXX 1      c3a     C  -0.127
C12     -4.461647633   -2.200776547    0.820755648 XXXX 1      c3a     C  -0.127
C13     -5.445606929    0.576450846    0.609904250 XXXX 1      c3a     C  -0.127
H3      -2.117793741   -2.056256375   -3.456840402 XXXX 1      h1      H   0.127
H4      -2.207806825   -0.280756353   -4.931181685 XXXX 1      h1      H   0.127
H5      -4.416802667   -0.385781356   -4.603196209 XXXX 1      h1      H   0.127
H6      -4.988314640   -2.047432743   -3.325325185 XXXX 1      h1      H   0.127
H7      -1.139575929    0.228063922   -2.312864787 XXXX 1      h1      H   0.127
H8      -4.190477233    0.953740555    0.738924886 XXXX 1      h1      H   0.127
H9      -7.294856900   -0.810231878    1.074145323 XXXX 1      h1      H   0.127
H10     -6.074770430   -3.118551554    0.808493089 XXXX 1      h1      H   0.127
H11     -3.876284844   -3.237504957    1.737796262 XXXX 1      h1      H   0.127
H12     -5.711171459    1.438058744   -0.313506946 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     659.8751
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.643410798   -2.325755096   -2.570148104 XXXX 1      c3a     C  -0.127
C2      -2.165133426   -1.132458576   -1.561601596 XXXX 1      c3a     C   0.095
C3      -2.772730289   -0.022559628   -3.761717655 XXXX 1      c3a     C  -0.127
C4      -3.803409820   -0.915586955   -3.778782243 XXXX 1      c3a     C  -0.127
C5      -3.816686286   -2.130396300   -3.423005505 XXXX 1      c3a     C  -0.127
C6      -2.022692504   -0.288363932   -2.470615843 XXXX 1      c3a     C  -0.127
O1      -0.555779137    0.349357402    0.994425947 XXXX 1      o1=     O  -0.500
C7      -1.295442815   -0.688669609    0.904551582 XXXX 1      c3"     C   0.532
N1      -2.110733335   -1.296527286    1.772943542 XXXX 1      n3mh    N  -0.462
N2      -1.871512791   -1.470612978   -0.393280697 XXXX 1      n3mh    N  -0.462
H1      -1.225280629   -1.994699380    2.015592581 XXXX 1      h1n     H   0.351
H2      -1.577210931   -2.190881965   -0.387619333 XXXX 1      h1n     H   0.351
C8      -3.689378332   -1.035065413    1.509714986 XXXX 1      c3a     C   0.095
C9      -4.214020706    0.277170090    1.032391018 XXXX 1      c3a     C  -0.127
C10     -6.215542023   -0.642261989    0.956262239 XXXX 1      c3a     C  -0.127
C11     -5.936899747   -2.057904445    0.726921960 XXXX 1      c3a     C  -0.127
C12     -4.483671895   -2.322522193    0.924176496 XXXX 1      c3a     C  -0.127
C13     -5.543958980    0.576509615    0.515745985 XXXX 1      c3a     C  -0.127
H3      -2.148555145   -2.423687064   -3.842664000 XXXX 1      h1      H   0.127
H4      -1.986661147   -0.035452191   -4.847694848 XXXX 1      h1      H   0.127
H5      -4.364888053   -0.085951991   -4.537122294 XXXX 1      h1      H   0.127
H6      -5.370867327   -2.237855439   -3.011167825 XXXX 1      h1      H   0.127
H7      -0.885210092    0.100460285   -2.258760403 XXXX 1      h1      H   0.127
H8      -4.005237090    1.683901667    0.178170486 XXXX 1      h1      H   0.127
H9      -7.286103610   -0.570049498    1.065731621 XXXX 1      h1      H   0.127
H10     -6.227815343   -3.157212182    0.887385242 XXXX 1      h1      H   0.127
H11     -3.794534158   -2.939924871    1.827414758 XXXX 1      h1      H   0.127
H12     -5.660272990    1.526840020   -0.310385568 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     462.5332
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.664880177   -2.347718802   -2.627819475 XXXX 1      c3a     C  -0.127
C2      -2.233009706   -1.255232047   -1.836918963 XXXX 1      c3a     C   0.095
C3      -2.824088527    0.187857784   -3.584401823 XXXX 1      c3a     C  -0.127
C4      -3.732765454   -0.890501066   -3.651690665 XXXX 1      c3a     C  -0.127
C5      -3.743552714   -2.306280777   -3.458891197 XXXX 1      c3a     C  -0.127
C6      -2.043609424   -0.152090321   -2.555103400 XXXX 1      c3a     C  -0.127
O1      -0.560290081    0.247947310    0.985979449 XXXX 1      o1=     O  -0.500
C7      -1.270144251   -0.675417379    0.840320311 XXXX 1      c3"     C   0.532
N1      -1.912499997   -1.286641228    1.929429292 XXXX 1      n3mh    N  -0.462
N2      -1.899812064   -1.415138960   -0.302368410 XXXX 1      n3mh    N  -0.462
H1      -1.477622514   -1.904962175    2.472767084 XXXX 1      h1n     H   0.351
H2      -1.196279794   -2.559220313   -0.346687530 XXXX 1      h1n     H   0.351
C8      -3.710706339   -1.174014908    1.333265641 XXXX 1      c3a     C   0.095
C9      -4.248860464    0.444507571    0.842416509 XXXX 1      c3a     C  -0.127
C10     -6.328836139   -0.630735022    0.959225154 XXXX 1      c3a     C  -0.127
C11     -5.934805519   -1.979423236    0.773868029 XXXX 1      c3a     C  -0.127
C12     -4.480764889   -2.331775929    1.098027769 XXXX 1      c3a     C  -0.127
C13     -5.607051224    0.507317717    0.452326271 XXXX 1      c3a     C  -0.127
H3      -2.034663387   -2.781044782   -3.674551767 XXXX 1      h1      H   0.127
H4      -2.054142000    0.332192715   -4.336141280 XXXX 1      h1      H   0.127
H5      -4.538396913   -0.177172974   -4.413352129 XXXX 1      h1      H   0.127
H6      -4.720327973   -2.454491536   -2.919576531 XXXX 1      h1      H   0.127
H7      -0.888601333    0.137753485   -2.332173131 XXXX 1      h1      H   0.127
H8      -3.495731447    1.338915616    0.426334208 XXXX 1      h1      H   0.127
H9      -7.384957810   -0.265113666    1.016861643 XXXX 1      h1      H   0.127
H10     -6.673065340   -3.009442414    0.938095477 XXXX 1      h1      H   0.127
H11     -3.959111712   -2.860991310    1.664527124 XXXX 1      h1      H   0.127
H12     -5.776841776    1.336944094   -0.024918880 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     622.6798
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.659966882   -2.425791925   -2.689342475 XXXX 1      c3a     C  -0.127
C2      -2.287475515   -1.411369459   -2.046397708 XXXX 1      c3a     C   0.095
C3      -2.873907379    0.360084923   -3.413689611 XXXX 1      c3a     C  -0.127
C4      -3.729731161   -0.816532059   -3.601563373 XXXX 1      c3a     C  -0.127
C5      -3.666354447   -2.413711380   -3.492147089 XXXX 1      c3a     C  -0.127
C6      -2.001541041    0.011150347   -2.601689308 XXXX 1      c3a     C  -0.127
O1      -0.549019273    0.154722518    0.961802667 XXXX 1      o1=     O  -0.500
C7      -1.315261722   -0.715026819    0.773167417 XXXX 1      c3"     C   0.532
N1      -1.874502289   -1.243434450    2.016598294 XXXX 1      n3mh    N  -0.462
N2      -1.847161695   -1.390194291   -0.263907805 XXXX 1      n3mh    N  -0.462
H1      -1.716158734   -1.891043037    3.052178429 XXXX 1      h1n     H   0.351
H2      -1.344466693   -2.254250210   -0.314860893 XXXX 1      h1n     H   0.351
C8      -3.640981521   -1.165557273    1.169238463 XXXX 1      c3a     C   0.095
C9      -4.228681026    0.450274022    0.672548038 XXXX 1      c3a     C  -0.127
C10     -6.455157802   -0.598942218    0.931411372 XXXX 1      c3a     C  -0.127
C11     -5.886991765   -1.937483329    0.859746662 XXXX 1      c3a     C  -0.127
C12     -4.533240926   -2.227619840    1.242965836 XXXX 1      c3a     C  -0.127
C13     -5.619105430    0.376351615    0.433648406 XXXX 1      c3a     C  -0.127
H3      -1.876167795   -2.990480656   -3.068478506 XXXX 1      h1      H   0.127
H4      -2.115787631    0.932383164   -4.009154200 XXXX 1      h1      H   0.127
H5      -4.625967806   -0.706864030   -4.061060249 XXXX 1      h1      H   0.127
H6      -4.351672879   -2.890782099   -2.696051730 XXXX 1      h1      H   0.127
H7      -1.107094264    0.338407883   -2.473564974 XXXX 1      h1      H   0.127
H8      -3.110075435    0.639962055    0.945879405 XXXX 1      h1      H   0.127
H9      -7.515343416   -0.137291186    0.940053216 XXXX 1      h1      H   0.127
H10     -6.931342522   -2.465743058    0.926441484 XXXX 1      h1      H   0.127
H11     -3.894418851   -3.474003301    1.867807714 XXXX 1      h1      H   0.127
H12     -6.152270442    1.501275911    0.131700290 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     609.9610
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.614879056   -2.580435349   -2.738317302 XXXX 1      c3a     C  -0.127
C2      -2.227407651   -1.433847168   -2.072124099 XXXX 1      c3a     C   0.095
C3      -2.982361981    0.508940294   -3.302155295 XXXX 1      c3a     C  -0.127
C4      -3.764699620   -0.774429374   -3.594725003 XXXX 1      c3a     C  -0.127
C5      -3.590444946   -2.409796163   -3.541085153 XXXX 1      c3a     C  -0.127
C6      -1.954095014    0.061814732   -2.563731295 XXXX 1      c3a     C  -0.127
O1      -0.517373876    0.080375509    0.912748740 XXXX 1      o1=     O  -0.500
C7      -1.372350750   -0.796977392    0.785978356 XXXX 1      c3"     C   0.532
N1      -2.048079354   -1.205396613    2.003974755 XXXX 1      n3mh    N  -0.462
N2      -1.794179821   -1.357222290   -0.368630909 XXXX 1      n3mh    N  -0.462
H1      -1.922701428   -1.447202082    2.993909591 XXXX 1      h1n     H   0.351
H2      -1.383993418   -2.418722023   -0.313492144 XXXX 1      h1n     H   0.351
C8      -3.489661837   -1.019524487    1.102001675 XXXX 1      c3a     C   0.095
C9      -4.130004536    0.230616306    0.565254758 XXXX 1      c3a     C  -0.127
C10     -6.553984083   -0.559815431    0.878488775 XXXX 1      c3a     C  -0.127
C11     -5.864252491   -1.890471140    0.975029284 XXXX 1      c3a     C  -0.127
C12     -4.557815873   -2.143157197    1.400198680 XXXX 1      c3a     C  -0.127
C13     -5.611162927    0.294615681    0.430254932 XXXX 1      c3a     C  -0.127
H3      -1.633652081   -3.344333629   -2.432355925 XXXX 1      h1      H   0.127
H4      -2.330085000    1.614479837   -3.921887841 XXXX 1      h1      H   0.127
H5      -4.937339288   -1.085020244   -3.835455833 XXXX 1      h1      H   0.127
H6      -4.450679166   -3.358462652   -2.544864845 XXXX 1      h1      H   0.127
H7      -0.879593482    0.800815282   -2.473737415 XXXX 1      h1      H   0.127
H8      -3.114507677    0.397144068    1.324631574 XXXX 1      h1      H   0.127
H9      -7.571067720   -0.265051635    0.842469532 XXXX 1      h1      H   0.127
H10     -6.894686479   -2.093261792    0.945938207 XXXX 1      h1      H   0.127
H11     -4.279130949   -3.402546335    1.669817353 XXXX 1      h1      H   0.127
H12     -6.377627618    1.376750818    0.356493616 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     472.7310
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.472678320   -2.730049347   -2.729578376 XXXX 1      c3a     C  -0.127
C2      -2.065435972   -1.350248860   -1.974712325 XXXX 1      c3a     C   0.095
C3      -3.092295525    0.620370112   -3.231984769 XXXX 1      c3a     C  -0.127
C4      -3.847786956   -0.788667503   -3.615579875 XXXX 1      c3a     C  -0.127
C5      -3.576895415   -2.353768962   -3.545335767 XXXX 1      c3a     C  -0.127
C6      -1.898411332    0.048817855   -2.505323089 XXXX 1      c3a     C  -0.127
O1      -0.488803882   -0.003974949    0.852419836 XXXX 1      o1=     O  -0.500
C7      -1.395589010   -0.853922751    0.847537797 XXXX 1      c3"     C   0.532
N1      -2.295829088   -1.167156286    1.888148167 XXXX 1      n3mh    N  -0.462
N2      -1.738114191   -1.377928491   -0.570493520 XXXX 1      n3mh    N  -0.462
H1      -2.022697448   -0.786366505    2.846448628 XXXX 1      h1n     H   0.351
H2      -1.423874784   -2.585147603   -0.422093950 XXXX 1      h1n     H   0.351
C8      -3.433975393   -0.935414292    1.135577850 XXXX 1      c3a     C   0.095
C9      -4.002521754   -0.036178953    0.503590333 XXXX 1      c3a     C  -0.127
C10     -6.572526183   -0.563922552    0.817394572 XXXX 1      c3a     C  -0.127
C11     -5.885008110   -1.784346740    1.100731820 XXXX 1      c3a     C  -0.127
C12     -4.533231322   -2.028882284    1.528760190 XXXX 1      c3a     C  -0.127
C13     -5.580514254    0.270651104    0.443878348 XXXX 1      c3a     C  -0.127
H3      -1.876670766   -3.652671518   -1.955184581 XXXX 1      h1      H   0.127
H4      -3.007802272    1.816164278   -3.669813098 XXXX 1      h1      H   0.127
H5      -5.054929153   -1.006138089   -3.650296174 XXXX 1      h1      H   0.127
H6      -4.189522898   -3.165821399   -3.233901084 XXXX 1      h1      H   0.127
H7      -1.020345796    0.964637816   -2.375374397 XXXX 1      h1      H   0.127
H8      -3.659407658    0.738314872    1.384686312 XXXX 1      h1      H   0.127
H9      -7.738572894   -0.458963621    0.729459598 XXXX 1      h1      H   0.127
H10     -6.897902003   -2.368127425    1.078904832 XXXX 1      h1      H   0.127
H11     -4.732274487   -2.962793631    1.364240877 XXXX 1      h1      H   0.127
H12     -6.186072887    1.016174216    0.525705786 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     583.7836
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.338707616   -2.749514801   -2.658405067 XXXX 1      c3a     C  -0.127
C2      -1.918550213   -1.311261050   -1.838149015 XXXX 1      c3a     C   0.095
C3      -3.165521826    0.610849312   -3.167059704 XXXX 1      c3a     C  -0.127
C4      -3.933034662   -0.759451499   -3.605686408 XXXX 1      c3a     C  -0.127
C5      -3.567642793   -2.284116352   -3.503747590 XXXX 1      c3a     C  -0.127
C6      -1.897207571    0.024537173   -2.493021883 XXXX 1      c3a     C  -0.127
O1      -0.513055012   -0.080402158    0.795927264 XXXX 1      o1=     O  -0.500
C7      -1.405906494   -0.860422674    0.860599327 XXXX 1      c3"     C   0.532
N1      -2.471906367   -1.112901113    1.733130371 XXXX 1      n3mh    N  -0.462
N2      -1.677951540   -1.428554612   -0.700677249 XXXX 1      n3mh    N  -0.462
H1      -2.021653631   -0.278247418    2.638396692 XXXX 1      h1n     H   0.351
H2      -1.650490914   -2.315002924   -0.620517156 XXXX 1      h1n     H   0.351
C8      -3.412300190   -1.001421888    1.219918145 XXXX 1      c3a     C   0.095
C9      -3.959660717   -0.168184739    0.474996600 XXXX 1      c3a     C  -0.127
C10     -6.545201417   -0.588951958    0.734799657 XXXX 1      c3a     C  -0.127
C11     -5.920274302   -1.710075251    1.165615849 XXXX 1      c3a     C  -0.127
C12     -4.486561056   -1.903154996    1.609403950 XXXX 1      c3a     C  -0.127
C13     -5.501205987    0.231969528    0.439616632 XXXX 1      c3a     C  -0.127
H3      -2.330915087   -3.795302500   -1.807201938 XXXX 1      h1      H   0.127
H4      -3.639426616    1.497297615   -3.499791780 XXXX 1      h1      H   0.127
H5      -4.838874099   -0.655456659   -3.396722770 XXXX 1      h1      H   0.127
H6      -4.120893924   -3.031543819   -4.050578377 XXXX 1      h1      H   0.127
H7      -1.455788771    0.896777793   -2.087540172 XXXX 1      h1      H   0.127
H8      -4.054727806    1.152357044    1.199472666 XXXX 1      h1      H   0.127
H9      -7.616878076   -0.487990157    0.621544319 XXXX 1      h1      H   0.127
H10     -6.797496367   -2.689880020    0.993685210 XXXX 1      h1      H   0.127
H11     -4.959502775   -3.117629943    1.259144356 XXXX 1      h1      H   0.127
H12     -5.963307207    1.341609189    0.704600222 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     573.6562
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.369637481   -2.608641711   -2.536946359 XXXX 1      c3a     C  -0.127
C2      -1.949313533   -1.422922803   -1.737257043 XXXX 1      c3a     C   0.095
C3      -3.175183908    0.449735841   -3.104605308 XXXX 1      c3a     C  -0.127
C4      -3.913974836   -0.592005842   -3.516340498 XXXX 1      c3a     C  -0.127
C5      -3.646181703   -2.316753521   -3.426953345 XXXX 1      c3a     C  -0.127
C6      -1.986166032   -0.034501010   -2.522564817 XXXX 1      c3a     C  -0.127
O1      -0.640994852   -0.062960278    0.731379065 XXXX 1      o1=     O  -0.500
C7      -1.443771453   -0.838364036    0.786312052 XXXX 1      c3"     C   0.532
N1      -2.336891342   -1.054856044    1.686119738 XXXX 1      n3mh    N  -0.462
N2      -1.670975534   -1.335978362   -0.554622454 XXXX 1      n3mh    N  -0.462
H1      -1.878018543   -0.364245872    2.078880708 XXXX 1      h1n     H   0.351
H2      -1.697072587   -2.703415468   -0.621061525 XXXX 1      h1n     H   0.351
C8      -3.411839092   -1.110990201    1.153808130 XXXX 1      c3a     C   0.095
C9      -3.999090569   -0.100714471    0.510464050 XXXX 1      c3a     C  -0.127
C10     -6.465046894   -0.557535423    0.592050879 XXXX 1      c3a     C  -0.127
C11     -5.872431678   -1.815929291    1.026562704 XXXX 1      c3a     C  -0.127
C12     -4.448533464   -2.030387705    1.643863408 XXXX 1      c3a     C  -0.127
C13     -5.451621797    0.253836474    0.392929389 XXXX 1      c3a     C  -0.127
H3      -2.238302187   -3.777343176   -1.874660274 XXXX 1      h1      H   0.127
H4      -3.637925760    1.164828829   -3.934867888 XXXX 1      h1      H   0.127
H5      -4.968930130   -0.371792228   -2.688830303 XXXX 1      h1      H   0.127
H6      -3.905713219   -2.965011551   -4.368516498 XXXX 1      h1      H   0.127
H7      -1.847150225    1.028781572   -1.613572535 XXXX 1      h1      H   0.127
H8      -3.652755927    0.972955317    1.100801405 XXXX 1      h1      H   0.127
H9      -7.432025664   -0.010395408    0.466661910 XXXX 1      h1      H   0.127
H10     -6.809677277   -2.358475319    0.152003622 XXXX 1      h1      H   0.127
H11     -4.917918907   -3.025776299    1.654582673 XXXX 1      h1      H   0.127
H12     -5.441356761    1.607212423    0.983873153 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     562.6799
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.463226009   -2.439812758   -2.414013835 XXXX 1      c3a     C  -0.127
C2      -2.009768981   -1.467361147   -1.789388124 XXXX 1      c3a     C   0.095
C3      -3.166382955    0.248244060   -3.065004126 XXXX 1      c3a     C  -0.127
C4      -3.930366608   -0.592915680   -3.399278266 XXXX 1      c3a     C  -0.127
C5      -3.657968012   -2.209037111   -3.314009169 XXXX 1      c3a     C  -0.127
C6      -2.090763102   -0.081085584   -2.487078373 XXXX 1      c3a     C  -0.127
O1      -0.705882004    0.009461721    0.698628261 XXXX 1      o1=     O  -0.500
C7      -1.509891222   -0.850993627    0.585811363 XXXX 1      c3"     C   0.532
N1      -2.096589107   -1.027645538    1.696922123 XXXX 1      n3mh    N  -0.462
N2      -1.652612196   -1.388180785   -0.342159141 XXXX 1      n3mh    N  -0.462
H1      -1.787906159    0.023578676    2.162114757 XXXX 1      h1n     H   0.351
H2      -1.723525226   -2.160735951   -0.431825279 XXXX 1      h1n     H   0.351
C8      -3.608491336   -1.275351357    1.083368659 XXXX 1      c3a     C   0.095
C9      -4.086353902    0.041691149    0.565027748 XXXX 1      c3a     C  -0.127
C10     -6.345940387   -0.547580438    0.473888489 XXXX 1      c3a     C  -0.127
C11     -5.857306524   -1.901422425    0.859287827 XXXX 1      c3a     C  -0.127
C12     -4.486064615   -2.130445898    1.606252711 XXXX 1      c3a     C  -0.127
C13     -5.327959996    0.349614218    0.375353984 XXXX 1      c3a     C  -0.127
H3      -2.206892944   -3.379559426   -2.285857080 XXXX 1      h1      H   0.127
H4      -3.375303473    0.979599423   -4.073730850 XXXX 1      h1      H   0.127
H5      -4.928562630   -0.211503222   -2.396355354 XXXX 1      h1      H   0.127
H6      -3.716455717   -2.830131120   -4.451988351 XXXX 1      h1      H   0.127
H7      -2.102767644    0.722716481   -1.493027451 XXXX 1      h1      H   0.127
H8      -3.122012186    0.566072412    0.673425777 XXXX 1      h1      H   0.127
H9      -7.348017973    0.235111719    0.306581349 XXXX 1      h1      H   0.127
H10     -6.336400088   -2.138145623   -0.182876118 XXXX 1      h1      H   0.127
H11     -4.405210034   -3.151589641    2.212741995 XXXX 1      h1      H   0.127
H12     -5.080131613    1.304043429    0.871475540 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     552.8644
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.644201153   -2.320005068   -2.369847377 XXXX 1      c3a     C  -0.127
C2      -2.023752378   -1.360814767   -1.801408441 XXXX 1      c3a     C   0.095
C3      -3.138450457    0.161281485   -3.086821171 XXXX 1      c3a     C  -0.127
C4      -4.083449881   -0.775058023   -3.274326085 XXXX 1      c3a     C  -0.127
C5      -3.633859762   -2.021599041   -3.207614815 XXXX 1      c3a     C  -0.127
C6      -2.137503635   -0.155194754   -2.351585612 XXXX 1      c3a     C  -0.127
O1      -0.732560031    0.125306649    0.658434272 XXXX 1      o1=     O  -0.500
C7      -1.485391492   -0.740521678    0.560827512 XXXX 1      c3"     C   0.532
N1      -1.947678546   -1.015363354    1.723011437 XXXX 1      n3mh    N  -0.462
N2      -1.658884819   -1.536686542   -0.363873730 XXXX 1      n3mh    N  -0.462
H1      -1.817065522    0.031663550    2.366184613 XXXX 1      h1n     H   0.351
H2      -1.920094801   -2.804868159   -0.121291028 XXXX 1      h1n     H   0.351
C8      -3.764958642   -1.362958089    1.071869815 XXXX 1      c3a     C   0.095
C9      -4.084232978    0.092677876    0.639233337 XXXX 1      c3a     C  -0.127
C10     -6.211198624   -0.521781414    0.380680389 XXXX 1      c3a     C  -0.127
C11     -5.852799454   -1.960754668    0.698464395 XXXX 1      c3a     C  -0.127
C12     -4.605728711   -2.238725736    1.516482819 XXXX 1      c3a     C  -0.127
C13     -5.227827231    0.455695652    0.360543336 XXXX 1      c3a     C  -0.127
H3      -2.079225059   -3.368316065   -2.621853577 XXXX 1      h1      H   0.127
H4      -2.891576187    0.790000727   -3.830833704 XXXX 1      h1      H   0.127
H5      -4.553531929   -0.329222294   -2.610571628 XXXX 1      h1      H   0.127
H6      -3.534209624   -2.526939872   -4.089401827 XXXX 1      h1      H   0.127
H7      -2.159315367    0.331372184   -1.569421913 XXXX 1      h1      H   0.127
H8      -2.938160627    0.537082593    0.148712405 XXXX 1      h1      H   0.127
H9      -7.071540654   -0.020282905    0.187361362 XXXX 1      h1      H   0.127
H10     -5.648673191   -2.269098799   -0.347084773 XXXX 1      h1      H   0.127
H11     -3.854305596   -3.132723611    2.601368626 XXXX 1      h1      H   0.127
H12     -5.019227951    1.479666951    0.704086580 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     589.7551
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.812249507   -2.300097817   -2.348388841 XXXX 1      c3a     C  -0.127
C2      -1.988845779   -1.254874900   -1.721967236 XXXX 1      c3a     C   0.095
C3      -3.132979320    0.106941592   -3.152453653 XXXX 1      c3a     C  -0.127
C4      -4.257453150   -0.935960066   -3.210763572 XXXX 1      c3a     C  -0.127
C5      -3.624862133   -1.874972962   -3.112033846 XXXX 1      c3a     C  -0.127
C6      -2.135656821   -0.213775551   -2.208780776 XXXX 1      c3a     C  -0.127
O1      -0.720498051    0.298256864    0.595320489 XXXX 1      o1=     O  -0.500
C7      -1.396804185   -0.625175778    0.645389926 XXXX 1      c3"     C   0.532
N1      -2.017786101   -1.026613359    1.725678640 XXXX 1      n3mh    N  -0.462
N2      -1.687541671   -1.811080952   -0.505033820 XXXX 1      n3mh    N  -0.462
H1      -1.954376264   -0.555846043    2.474049374 XXXX 1      h1n     H   0.351
H2      -1.980983175   -2.736482268    0.010789175 XXXX 1      h1n     H   0.351
C8      -3.698890964   -1.300491181    1.149790065 XXXX 1      c3a     C   0.095
C9      -3.944212432    0.033538575    0.714454821 XXXX 1      c3a     C  -0.127
C10     -6.042329592   -0.511390908    0.313791618 XXXX 1      c3a     C  -0.127
C11     -5.827637222   -2.007229900    0.555866466 XXXX 1      c3a     C  -0.127
C12     -4.732183099   -2.374689803    1.449112976 XXXX 1      c3a     C  -0.127
C13     -5.199309064    0.560247245    0.336828061 XXXX 1      c3a     C  -0.127
H3      -2.090923173   -3.210013211   -2.789523785 XXXX 1      h1      H   0.127
H4      -2.386461217    0.836775015   -3.789209452 XXXX 1      h1      H   0.127
H5      -4.818300194   -0.288868741   -2.282748012 XXXX 1      h1      H   0.127
H6      -3.412609129   -2.480107901   -4.031604737 XXXX 1      h1      H   0.127
H7      -1.992516220    0.572425348   -1.170956719 XXXX 1      h1      H   0.127
H8      -3.454611186    0.684023853   -0.119685425 XXXX 1      h1      H   0.127
H9      -7.169553878   -0.337412587   -0.014220277 XXXX 1      h1      H   0.127
H10     -5.067440880   -2.554747014   -0.511379260 XXXX 1      h1      H   0.127
H11     -3.938873453   -2.641836907    2.213005726 XXXX 1      h1      H   0.127
H12     -5.230208860    2.060797658    0.485884612 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     712.7414
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.826342826   -2.332523038   -2.243991727 XXXX 1      c3a     C  -0.127
C2      -1.980989517   -1.363589480   -1.576212016 XXXX 1      c3a     C   0.095
C3      -3.126543106    0.065750508   -3.218336160 XXXX 1      c3a     C  -0.127
C4      -4.477691298   -0.849311137   -3.170891451 XXXX 1      c3a     C  -0.127
C5      -3.654244886   -1.907266067   -3.108651311 XXXX 1      c3a     C  -0.127
C6      -2.136585571   -0.082607815   -2.068417007 XXXX 1      c3a     C  -0.127
O1      -0.684340560    0.499085141    0.524887094 XXXX 1      o1=     O  -0.500
C7      -1.327931243   -0.652318993    0.665878232 XXXX 1      c3"     C   0.532
N1      -2.211373856   -1.092074554    1.686321790 XXXX 1      n3mh    N  -0.462
N2      -1.662394314   -1.994041146   -0.589202180 XXXX 1      n3mh    N  -0.462
H1      -2.063997309   -0.813835525    2.996342576 XXXX 1      h1n     H   0.351
H2      -2.096531533   -2.573420927    0.135850888 XXXX 1      h1n     H   0.351
C8      -3.555069535   -1.201710642    1.281166143 XXXX 1      c3a     C   0.095
C9      -3.835765855   -0.016281346    0.749982402 XXXX 1      c3a     C  -0.127
C10     -5.920299493   -0.541331655    0.249440952 XXXX 1      c3a     C  -0.127
C11     -5.743100731   -2.037230202    0.402665512 XXXX 1      c3a     C  -0.127
C12     -4.814596141   -2.424822581    1.328646519 XXXX 1      c3a     C  -0.127
C13     -5.153019633    0.677280244    0.347053343 XXXX 1      c3a     C  -0.127
H3      -2.282272050   -2.917136410   -2.797013216 XXXX 1      h1      H   0.127
H4      -2.303645636    0.735987241   -3.817673285 XXXX 1      h1      H   0.127
H5      -5.176556667   -0.481282318   -2.056587416 XXXX 1      h1      H   0.127
H6      -3.446596206   -2.500342200   -4.136981177 XXXX 1      h1      H   0.127
H7      -1.756271536    0.762387544   -1.337613902 XXXX 1      h1      H   0.127
H8      -3.801574398    0.735648932   -0.039320078 XXXX 1      h1      H   0.127
H9      -7.152313052   -0.574083035   -0.180845530 XXXX 1      h1      H   0.127
H10     -4.909741623   -2.609784062   -0.369020898 XXXX 1      h1      H   0.127
H11     -4.063848060   -2.358067085    2.116891314 XXXX 1      h1      H   0.127
H12     -5.551365235    1.826020167    0.084115558 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     690.2998
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.782258469   -2.340154658   -2.097669387 XXXX 1      c3a     C  -0.127
C2      -2.057623665   -1.500071918   -1.500041019 XXXX 1      c3a     C   0.095
C3      -3.126277573    0.022505562   -3.226402229 XXXX 1      c3a     C  -0.127
C4      -4.619455085   -0.649865308   -3.116169567 XXXX 1      c3a     C  -0.127
C5      -3.753969164   -2.003386647   -3.177959366 XXXX 1      c3a     C  -0.127
C6      -2.174847207    0.057684752   -1.937530549 XXXX 1      c3a     C  -0.127
O1      -0.673711621    0.629137105    0.465302352 XXXX 1      o1=     O  -0.500
C7      -1.299470784   -0.788504488    0.560616832 XXXX 1      c3"     C   0.532
N1      -2.368034350   -1.148615775    1.710679109 XXXX 1      n3mh    N  -0.462
N2      -1.529852068   -2.002304823   -0.477898700 XXXX 1      n3mh    N  -0.462
H1      -2.240948311   -1.208529150    2.594371830 XXXX 1      h1n     H   0.351
H2      -2.302920984   -2.805361456    0.205512160 XXXX 1      h1n     H   0.351
C8      -3.533097253   -1.175962360    1.394882134 XXXX 1      c3a     C   0.095
C9      -3.838958941    0.024989336    0.737713655 XXXX 1      c3a     C  -0.127
C10     -5.864048406   -0.598232848    0.173639291 XXXX 1      c3a     C  -0.127
C11     -5.620164186   -2.015604450    0.249373968 XXXX 1      c3a     C  -0.127
C12     -4.760456169   -2.338435114    1.198011663 XXXX 1      c3a     C  -0.127
C13     -5.089849669    0.686654240    0.397470482 XXXX 1      c3a     C  -0.127
H3      -2.164927146   -3.115936890   -2.896143517 XXXX 1      h1      H   0.127
H4      -2.705927971    0.572732881   -3.971673791 XXXX 1      h1      H   0.127
H5      -5.236456186   -0.863813526   -2.266474410 XXXX 1      h1      H   0.127
H6      -3.641096994   -2.398542213   -4.113141572 XXXX 1      h1      H   0.127
H7      -1.501648968    0.910217998   -1.833082083 XXXX 1      h1      H   0.127
H8      -3.353423547    0.816140297    0.063014262 XXXX 1      h1      H   0.127
H9      -6.758460956   -0.614748544   -0.232643160 XXXX 1      h1      H   0.127
H10     -5.052828104   -2.536570009   -0.316460124 XXXX 1      h1      H   0.127
H11     -4.134898697   -2.462414925    2.540870250 XXXX 1      h1      H   0.127
H12     -5.722523868    1.208149111   -0.325149544 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     716.7538
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.816155442   -2.357060263   -2.278426414 XXXX 1      c3a     C  -0.127
C2      -2.112363383   -1.410005065   -1.651461461 XXXX 1      c3a     C   0.095
C3      -3.055226555    0.028218484   -3.049608759 XXXX 1      c3a     C  -0.127
C4      -4.488124716   -0.613862052   -3.078614749 XXXX 1      c3a     C  -0.127
C5      -3.780590018   -2.021017275   -3.249310230 XXXX 1      c3a     C  -0.127
C6      -2.146671624   -0.094359975   -1.996891039 XXXX 1      c3a     C  -0.127
O1      -0.716323183    0.596908365    0.429215777 XXXX 1      o1=     O  -0.500
C7      -1.356292830   -0.767497019    0.566963716 XXXX 1      c3"     C   0.532
N1      -2.363081730   -0.997259513    1.714443829 XXXX 1      n3mh    N  -0.462
N2      -1.488884723   -1.938253992   -0.512835928 XXXX 1      n3mh    N  -0.462
H1      -2.356048056   -1.150922504    2.873385306 XXXX 1      h1n     H   0.351
H2      -2.034210438   -2.448793193   -0.149899695 XXXX 1      h1n     H   0.351
C8      -3.646524822   -1.283691262    1.482607641 XXXX 1      c3a     C   0.095
C9      -3.731341725    0.024256648    0.861924914 XXXX 1      c3a     C  -0.127
C10     -5.848950241   -0.560236344    0.215694057 XXXX 1      c3a     C  -0.127
C11     -5.599997459   -1.933200087    0.204221529 XXXX 1      c3a     C  -0.127
C12     -4.825166612   -2.335865306    1.310220312 XXXX 1      c3a     C  -0.127
C13     -5.206840158    0.614700242    0.403580018 XXXX 1      c3a     C  -0.127
H3      -2.446909840   -3.589036667   -2.560299009 XXXX 1      h1      H   0.127
H4      -3.241049246    0.093898682   -4.663432755 XXXX 1      h1      H   0.127
H5      -4.739382663   -1.004886217   -1.930321225 XXXX 1      h1      H   0.127
H6      -3.354584751   -2.654138181   -4.418758192 XXXX 1      h1      H   0.127
H7      -1.183908529    0.857828383   -1.532139430 XXXX 1      h1      H   0.127
H8      -3.118601450    0.949315978    0.312463998 XXXX 1      h1      H   0.127
H9      -6.674861429   -1.032142465   -0.690300073 XXXX 1      h1      H   0.127
H10     -4.672635131   -2.764517846   -0.166537325 XXXX 1      h1      H   0.127
H11     -4.124365180   -2.719383049    2.357720128 XXXX 1      h1      H   0.127
H12     -5.713850863    1.569491289    0.010660440 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     521.1287
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.873967347   -2.431137942   -2.511711148 XXXX 1      c3a     C  -0.127
C2      -2.141124567   -1.347832979   -1.753179911 XXXX 1      c3a     C   0.095
C3      -3.082643312    0.073328236   -2.983303827 XXXX 1      c3a     C  -0.127
C4      -4.227761688   -0.659230525   -3.012511143 XXXX 1      c3a     C  -0.127
C5      -3.830303335   -2.019002080   -3.349525418 XXXX 1      c3a     C  -0.127
C6      -2.098660547   -0.213885607   -2.075790364 XXXX 1      c3a     C  -0.127
O1      -0.793321901    0.454409872    0.407872632 XXXX 1      o1=     O  -0.500
C7      -1.420767015   -0.686832796    0.571130333 XXXX 1      c3"     C   0.532
N1      -2.290040154   -0.906166019    1.745829101 XXXX 1      n3mh    N  -0.462
N2      -1.397261223   -1.755525473   -0.512237126 XXXX 1      n3mh    N  -0.462
H1      -2.237630371   -0.948557882    2.679883751 XXXX 1      h1n     H   0.351
H2      -2.194343965   -2.718050781   -0.285152725 XXXX 1      h1n     H   0.351
C8      -3.827301485   -1.321893215    1.494638301 XXXX 1      c3a     C   0.095
C9      -3.776306485    0.086670816    0.926058455 XXXX 1      c3a     C  -0.127
C10     -5.886927361   -0.576153946    0.197573414 XXXX 1      c3a     C  -0.127
C11     -5.535120224   -1.879479401    0.221015498 XXXX 1      c3a     C  -0.127
C12     -4.776251693   -2.265203748    1.478283081 XXXX 1      c3a     C  -0.127
C13     -5.228622040    0.478838985    0.448869976 XXXX 1      c3a     C  -0.127
H3      -2.782580673   -3.594840058   -2.009098820 XXXX 1      h1      H   0.127
H4      -3.353189533   -0.278205334   -4.137913334 XXXX 1      h1      H   0.127
H5      -4.308368323   -0.868549498   -1.817023071 XXXX 1      h1      H   0.127
H6      -3.363712692   -2.602484730   -4.305431563 XXXX 1      h1      H   0.127
H7      -1.336343769    0.370817946   -1.592402032 XXXX 1      h1      H   0.127
H8      -2.865110518    0.794388779    0.933811364 XXXX 1      h1      H   0.127
H9      -6.593700078   -0.889125566   -0.926759731 XXXX 1      h1      H   0.127
H10     -4.581686433   -2.741216251   -0.350716615 XXXX 1      h1      H   0.127
H11     -4.503954500   -3.178553936    1.872948832 XXXX 1      h1      H   0.127
H12     -5.515323796    1.839856051    0.339476281 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     508.8938
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.887990785   -2.521728488   -2.668029876 XXXX 1      c3a     C  -0.127
C2      -2.145583198   -1.484738223   -1.786192255 XXXX 1      c3a     C   0.095
C3      -3.127991884    0.197543632   -2.958610181 XXXX 1      c3a     C  -0.127
C4      -3.977821904   -0.769007762   -2.911777735 XXXX 1      c3a     C  -0.127
C5      -3.909441914   -2.028579447   -3.459668428 XXXX 1      c3a     C  -0.127
C6      -2.068574566   -0.226613799   -2.222625893 XXXX 1      c3a     C  -0.127
O1      -0.880181042    0.270478313    0.403047257 XXXX 1      o1=     O  -0.500
C7      -1.473262693   -0.603338601    0.567420702 XXXX 1      c3"     C   0.532
N1      -2.224531812   -0.915316194    1.753223149 XXXX 1      n3mh    N  -0.462
N2      -1.358517305   -1.574479632   -0.488778258 XXXX 1      n3mh    N  -0.462
H1      -1.871608841   -0.606310785    2.765436036 XXXX 1      h1n     H   0.351
H2      -1.888325845   -2.527338470   -0.438445166 XXXX 1      h1n     H   0.351
C8      -3.892283128   -1.215397885    1.482286477 XXXX 1      c3a     C   0.095
C9      -3.957717507    0.139818621    0.978632547 XXXX 1      c3a     C  -0.127
C10     -6.002808686   -0.641100946    0.093306639 XXXX 1      c3a     C  -0.127
C11     -5.408928313   -1.926995857    0.294041195 XXXX 1      c3a     C  -0.127
C12     -4.750176877   -2.158019881    1.603585551 XXXX 1      c3a     C  -0.127
C13     -5.144656297    0.418549686    0.531343665 XXXX 1      c3a     C  -0.127
H3      -3.126446179   -3.189205094   -1.708516639 XXXX 1      h1      H   0.127
H4      -2.906439497   -0.409830906   -3.807852337 XXXX 1      h1      H   0.127
H5      -4.151797740   -0.565498153   -1.890342224 XXXX 1      h1      H   0.127
H6      -3.609296904   -2.414450857   -4.306571150 XXXX 1      h1      H   0.127
H7      -1.250207979    0.246026461   -1.618151253 XXXX 1      h1      H   0.127
H8      -3.078813516    0.862564790    1.509860519 XXXX 1      h1      H   0.127
H9      -6.394425758   -0.331701928   -0.785352999 XXXX 1      h1      H   0.127
H10     -5.005988393   -2.291849135   -0.582481267 XXXX 1      h1      H   0.127
H11     -4.722925847   -3.862415754    1.565013217 XXXX 1      h1      H   0.127
H12     -5.205353238    1.495074464    0.631877336 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     755.1699
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.871875092   -2.607701073   -2.726035424 XXXX 1      c3a     C  -0.127
C2      -2.109908499   -1.672692757   -1.806943526 XXXX 1      c3a     C   0.095
C3      -3.109210568    0.369001052   -2.934430766 XXXX 1      c3a     C  -0.127
C4      -3.851855824   -0.869963219   -2.824658304 XXXX 1      c3a     C  -0.127
C5      -3.984655816   -2.054193803   -3.510389478 XXXX 1      c3a     C  -0.127
C6      -2.028781230   -0.218429861   -2.379535799 XXXX 1      c3a     C  -0.127
O1      -0.898434918    0.199765125    0.404089630 XXXX 1      o1=     O  -0.500
C7      -1.592783226   -0.680374822    0.569058169 XXXX 1      c3"     C   0.532
N1      -2.183786039   -0.986524479    1.766982838 XXXX 1      n3mh    N  -0.462
N2      -1.376486009   -1.424472141   -0.477724234 XXXX 1      n3mh    N  -0.462
H1      -1.640804342   -0.355994243    2.621430666 XXXX 1      h1n     H   0.351
H2      -1.355310740   -2.450452260   -0.420946879 XXXX 1      h1n     H   0.351
C8      -3.790814209   -1.003130064    1.499318840 XXXX 1      c3a     C   0.095
C9      -4.112215834    0.159084265    1.090516221 XXXX 1      c3a     C  -0.127
C10     -6.086925569   -0.688659424    0.002854669 XXXX 1      c3a     C  -0.127
C11     -5.312110298   -1.985305540    0.394221366 XXXX 1      c3a     C  -0.127
C12     -4.762012198   -2.191907028    1.661329268 XXXX 1      c3a     C  -0.127
C13     -5.117787689    0.363617850    0.591953598 XXXX 1      c3a     C  -0.127
H3      -3.439485406   -2.791903523   -1.739169903 XXXX 1      h1      H   0.127
H4      -2.267272628   -0.286557084   -4.272325055 XXXX 1      h1      H   0.127
H5      -4.358013414   -0.417482014   -1.812138250 XXXX 1      h1      H   0.127
H6      -3.834098608   -2.361937487   -4.907679864 XXXX 1      h1      H   0.127
H7      -1.015897082    0.556050335   -1.713720583 XXXX 1      h1      H   0.127
H8      -3.772230894    1.079365411    1.771724388 XXXX 1      h1      H   0.127
H9      -6.408574437    0.229224626   -0.829177717 XXXX 1      h1      H   0.127
H10     -5.457350407   -2.002038372   -0.911071872 XXXX 1      h1      H   0.127
H11     -4.793503788   -3.093199581    1.383296789 XXXX 1      h1      H   0.127
H12     -5.090114190    1.438137703    0.807313727 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     693.3690
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.871600925   -2.676338442   -2.728355750 XXXX 1      c3a     C  -0.127
C2      -2.025059707   -1.753035714   -1.860923991 XXXX 1      c3a     C   0.095
C3      -3.014578693    0.432936228   -3.027675167 XXXX 1      c3a     C  -0.127
C4      -3.848070068   -0.860118733   -2.755966474 XXXX 1      c3a     C  -0.127
C5      -3.987101388   -2.107900651   -3.567927605 XXXX 1      c3a     C  -0.127
C6      -1.919199478   -0.236655145   -2.472304848 XXXX 1      c3a     C  -0.127
O1      -0.878813346    0.217606693    0.425893847 XXXX 1      o1=     O  -0.500
C7      -1.708625454   -0.812122118    0.573386284 XXXX 1      c3"     C   0.532
N1      -2.177177716   -1.059832184    1.796268575 XXXX 1      n3mh    N  -0.462
N2      -1.430618220   -1.374042923   -0.516137286 XXXX 1      n3mh    N  -0.462
H1      -1.733794163   -0.365758635    2.150580302 XXXX 1      h1n     H   0.351
H2      -0.937172889   -2.577069061   -0.272279363 XXXX 1      h1n     H   0.351
C8      -3.620068105   -0.887656990    1.589530972 XXXX 1      c3a     C   0.095
C9      -4.139948093    0.210346074    1.295506943 XXXX 1      c3a     C  -0.127
C10     -6.085450822   -0.680469002   -0.029840252 XXXX 1      c3a     C  -0.127
C11     -5.320646200   -1.979801752    0.412504267 XXXX 1      c3a     C  -0.127
C12     -4.736060762   -2.103241986    1.675231712 XXXX 1      c3a     C  -0.127
C13     -5.286024454    0.312627692    0.568275998 XXXX 1      c3a     C  -0.127
H3      -3.664051588   -2.715394306   -1.850667080 XXXX 1      h1      H   0.127
H4      -2.375254813    0.551958803   -3.852127130 XXXX 1      h1      H   0.127
H5      -4.637732890   -0.605199986   -1.955919977 XXXX 1      h1      H   0.127
H6      -4.104391828   -2.120273280   -4.867537674 XXXX 1      h1      H   0.127
H7      -1.255481088    0.595837625   -2.192698479 XXXX 1      h1      H   0.127
H8      -4.284222522    1.098961837    1.882102475 XXXX 1      h1      H   0.127
H9      -6.501510811    0.242532262   -0.822137120 XXXX 1      h1      H   0.127
H10     -5.658290023   -2.186744385   -0.799912518 XXXX 1      h1      H   0.127
H11     -4.542107297   -3.348245680    1.115023202 XXXX 1      h1      H   0.127
H12     -5.397628687    1.731562804    0.697334759 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     493.8444
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.902174672   -2.707052292   -2.700454110 XXXX 1      c3a     C  -0.127
C2      -1.915345735   -1.699209920   -1.966200674 XXXX 1      c3a     C   0.095
C3      -2.930088937    0.361629037   -3.097266059 XXXX 1      c3a     C  -0.127
C4      -3.916931665   -0.765778324   -2.751371059 XXXX 1      c3a     C  -0.127
C5      -3.909422675   -2.130904303   -3.576441183 XXXX 1      c3a     C  -0.127
C6      -1.819709245   -0.330146367   -2.548530929 XXXX 1      c3a     C  -0.127
O1      -0.894458552    0.229639034    0.480875675 XXXX 1      o1=     O  -0.500
C7      -1.710627800   -0.836804290    0.560734133 XXXX 1      c3"     C   0.532
N1      -2.218794881   -1.153085929    1.791233607 XXXX 1      n3mh    N  -0.462
N2      -1.503621087   -1.519204487   -0.592840719 XXXX 1      n3mh    N  -0.462
H1      -1.732557997   -0.127088594    2.159058604 XXXX 1      h1n     H   0.351
H2      -0.781536373   -1.926955451   -0.306301753 XXXX 1      h1n     H   0.351
C8      -3.475269890   -0.930671440    1.739544967 XXXX 1      c3a     C   0.095
C9      -4.199746483    0.329406911    1.492579339 XXXX 1      c3a     C  -0.127
C10     -6.020248387   -0.652910532   -0.020864540 XXXX 1      c3a     C  -0.127
C11     -5.419736262   -1.892537723    0.346632929 XXXX 1      c3a     C  -0.127
C12     -4.622421656   -1.984166038    1.618151713 XXXX 1      c3a     C  -0.127
C13     -5.481682354    0.331836035    0.555784076 XXXX 1      c3a     C  -0.127
H3      -3.688836045   -2.987378353   -1.922678299 XXXX 1      h1      H   0.127
H4      -2.638086773    1.702057682   -3.638777405 XXXX 1      h1      H   0.127
H5      -4.879835628   -0.859447465   -2.274685797 XXXX 1      h1      H   0.127
H6      -4.256884711   -1.873270732   -4.424152778 XXXX 1      h1      H   0.127
H7      -1.265023118    0.619604886   -2.583805687 XXXX 1      h1      H   0.127
H8      -4.412315520    1.191409171    2.149875330 XXXX 1      h1      H   0.127
H9      -6.648611281   -0.333013962   -0.761029206 XXXX 1      h1      H   0.127
H10     -5.672094876   -2.835452884   -0.221217361 XXXX 1      h1      H   0.127
H11     -4.199052826   -3.390290211    1.236536678 XXXX 1      h1      H   0.127
H12     -5.924009320    1.454236044    0.310183271 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     535.4396
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.845000355   -2.704500962   -2.533015510 XXXX 1      c3a     C  -0.127
C2      -1.864186270   -1.658221362   -2.142458366 XXXX 1      c3a     C   0.095
C3      -2.912319423    0.338048065   -3.142247897 XXXX 1      c3a     C  -0.127
C4      -3.905998736   -0.779543935   -2.700281964 XXXX 1      c3a     C  -0.127
C5      -3.940049985   -2.164670400   -3.530023546 XXXX 1      c3a     C  -0.127
C6      -1.846424752   -0.257830838   -2.687829401 XXXX 1      c3a     C  -0.127
O1      -0.826612940    0.296646213    0.507310805 XXXX 1      o1=     O  -0.500
C7      -1.670586935   -0.675955215    0.460079635 XXXX 1      c3"     C   0.532
N1      -2.163517433   -1.235720587    1.745781540 XXXX 1      n3mh    N  -0.462
N2      -1.533851231   -1.588965373   -0.581078597 XXXX 1      n3mh    N  -0.462
H1      -1.636809247   -0.491636317    2.421077849 XXXX 1      h1n     H   0.351
H2      -0.603705900   -2.241013204   -0.304885682 XXXX 1      h1n     H   0.351
C8      -3.567523747   -1.097739260    1.754730736 XXXX 1      c3a     C   0.095
C9      -4.264609548    0.286335118    1.610338316 XXXX 1      c3a     C  -0.127
C10     -6.043235224   -0.676780988    0.064524270 XXXX 1      c3a     C  -0.127
C11     -5.449875039   -1.816038939    0.344011841 XXXX 1      c3a     C  -0.127
C12     -4.667046659   -1.890749542    1.510629934 XXXX 1      c3a     C  -0.127
C13     -5.533485928    0.412007676    0.504664099 XXXX 1      c3a     C  -0.127
H3      -3.494699279   -3.195121100   -1.817621328 XXXX 1      h1      H   0.127
H4      -2.444325806    1.591750110   -3.068250447 XXXX 1      h1      H   0.127
H5      -5.345202592   -0.763330481   -2.305550356 XXXX 1      h1      H   0.127
H6      -3.755300516   -2.043875980   -4.796398267 XXXX 1      h1      H   0.127
H7      -1.034087286    0.436399970   -2.241098337 XXXX 1      h1      H   0.127
H8      -4.122272952    1.482474730    2.406018004 XXXX 1      h1      H   0.127
H9      -6.404314653   -0.782005634   -0.940588656 XXXX 1      h1      H   0.127
H10     -5.754336674   -2.611976146    0.193233575 XXXX 1      h1      H   0.127
H11     -4.576763383   -3.519784009    1.702075603 XXXX 1      h1      H   0.127
H12     -6.124420646    1.185159669    0.182028232 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     642.3718
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.788884732   -2.648067321   -2.389774504 XXXX 1      c3a     C  -0.127
C2      -1.843175514   -1.616504374   -2.291916466 XXXX 1      c3a     C   0.095
C3      -2.965901918    0.333381546   -3.180644741 XXXX 1      c3a     C  -0.127
C4      -3.943341788   -0.822473810   -2.676268371 XXXX 1      c3a     C  -0.127
C5      -3.938254201   -2.171964969   -3.430131564 XXXX 1      c3a     C  -0.127
C6      -1.840084060   -0.183389338   -2.808236714 XXXX 1      c3a     C  -0.127
O1      -0.757144062    0.373764709    0.514529042 XXXX 1      o1=     O  -0.500
C7      -1.571409662   -0.496280020    0.363812812 XXXX 1      c3"     C   0.532
N1      -2.086322362   -1.275905150    1.674561633 XXXX 1      n3mh    N  -0.462
N2      -1.519053324   -1.643639927   -0.557455127 XXXX 1      n3mh    N  -0.462
H1      -1.667389599   -1.286163212    2.624494782 XXXX 1      h1n     H   0.351
H2      -0.903563591   -2.550096353   -0.463325457 XXXX 1      h1n     H   0.351
C8      -3.747654594   -1.209190963    1.721834477 XXXX 1      c3a     C   0.095
C9      -4.363623942    0.212850131    1.676109044 XXXX 1      c3a     C  -0.127
C10     -6.111480527   -0.716634113    0.122292416 XXXX 1      c3a     C  -0.127
C11     -5.424071340   -1.728921044    0.409840167 XXXX 1      c3a     C  -0.127
C12     -4.752160301   -1.930383584    1.422777702 XXXX 1      c3a     C  -0.127
C13     -5.458980069    0.507328026    0.520078402 XXXX 1      c3a     C  -0.127
H3      -3.128710766   -3.426611679   -1.549140653 XXXX 1      h1      H   0.127
H4      -2.420565222    0.817426425   -2.332342755 XXXX 1      h1      H   0.127
H5      -5.107542754   -0.431722721   -2.549169404 XXXX 1      h1      H   0.127
H6      -3.081890113   -2.355201127   -4.782153041 XXXX 1      h1      H   0.127
H7      -0.935758186    0.046634182   -1.864967211 XXXX 1      h1      H   0.127
H8      -3.742615682    1.263781466    2.240949203 XXXX 1      h1      H   0.127
H9      -6.295441065   -1.036890749   -1.088403045 XXXX 1      h1      H   0.127
H10     -6.232661543   -2.944552901    0.193923417 XXXX 1      h1      H   0.127
H11     -5.094289046   -2.868850750    2.014063249 XXXX 1      h1      H   0.127
H12     -6.222684650    1.346680577    0.168685676 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     592.5413
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.793695612   -2.566021663   -2.332199456 XXXX 1      c3a     C  -0.127
C2      -1.816233585   -1.549936529   -2.326971912 XXXX 1      c3a     C   0.095
C3      -3.071341398    0.268771507   -3.163465926 XXXX 1      c3a     C  -0.127
C4      -4.018695013   -0.829356651   -2.736469207 XXXX 1      c3a     C  -0.127
C5      -3.808260884   -2.172651734   -3.289437177 XXXX 1      c3a     C  -0.127
C6      -1.742295981   -0.232447970   -2.883685489 XXXX 1      c3a     C  -0.127
O1      -0.707041147    0.461204301    0.504381721 XXXX 1      o1=     O  -0.500
C7      -1.436985815   -0.454434178    0.348984683 XXXX 1      c3"     C   0.532
N1      -2.073743340   -1.278070358    1.584357946 XXXX 1      n3mh    N  -0.462
N2      -1.494089075   -1.669110953   -0.618347700 XXXX 1      n3mh    N  -0.462
H1      -1.733751499   -1.980642643    2.525030186 XXXX 1      h1n     H   0.351
H2      -1.391629746   -2.622756874   -0.546664542 XXXX 1      h1n     H   0.351
C8      -3.856474122   -1.176320620    1.710431029 XXXX 1      c3a     C   0.095
C9      -4.466371771    0.163577265    1.703814173 XXXX 1      c3a     C  -0.127
C10     -6.184455763   -0.680798094    0.104877503 XXXX 1      c3a     C  -0.127
C11     -5.487014996   -1.772181456    0.414627306 XXXX 1      c3a     C  -0.127
C12     -4.788209782   -2.096677625    1.407239459 XXXX 1      c3a     C  -0.127
C13     -5.365299478    0.576780357    0.588494305 XXXX 1      c3a     C  -0.127
H3      -2.621767827   -3.472286380   -1.484501996 XXXX 1      h1      H   0.127
H4      -2.844185876    0.552239770   -1.696011209 XXXX 1      h1      H   0.127
H5      -4.656682788   -0.037283719   -2.937648248 XXXX 1      h1      H   0.127
H6      -2.992559172   -2.448585696   -3.867455204 XXXX 1      h1      H   0.127
H7      -1.033498047   -0.121612049   -1.983454414 XXXX 1      h1      H   0.127
H8      -3.553179651    0.632145096    1.784250231 XXXX 1      h1      H   0.127
H9      -6.406997074   -1.025365805   -0.857520198 XXXX 1      h1      H   0.127
H10     -6.331324130   -2.743665542    0.207510518 XXXX 1      h1      H   0.127
H11     -5.551997149   -2.060961345    2.356212887 XXXX 1      h1      H   0.127
H12     -6.004035950    1.512360825    0.343263749 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     588.4021
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.793633873   -2.482245081   -2.287260875 XXXX 1      c3a     C  -0.127
C2      -1.778595060   -1.490242303   -2.229179451 XXXX 1      c3a     C   0.095
C3      -3.131690744    0.151879046   -3.024874882 XXXX 1      c3a     C  -0.127
C4      -4.079656747   -0.798909805   -2.863424314 XXXX 1      c3a     C  -0.127
C5      -3.690622533   -2.161739142   -3.078033082 XXXX 1      c3a     C  -0.127
C6      -1.655515419   -0.337687294   -2.966736675 XXXX 1      c3a     C  -0.127
O1      -0.668716892    0.553200972    0.475890215 XXXX 1      o1=     O  -0.500
C7      -1.314180070   -0.581821583    0.400625498 XXXX 1      c3"     C   0.532
N1      -2.145409363   -1.254804129    1.507123281 XXXX 1      n3mh    N  -0.462
N2      -1.456578736   -1.611951211   -0.754979654 XXXX 1      n3mh    N  -0.462
H1      -1.842311020   -2.202172302    1.837772519 XXXX 1      h1n     H   0.351
H2      -1.770320533   -2.739176784   -0.417959703 XXXX 1      h1n     H   0.351
C8      -3.876619011   -1.084273278    1.699859307 XXXX 1      c3a     C   0.095
C9      -4.543851276    0.108122308    1.697462246 XXXX 1      c3a     C  -0.127
C10     -6.199450971   -0.566841525    0.101105256 XXXX 1      c3a     C  -0.127
C11     -5.628399786   -1.876596781    0.359571144 XXXX 1      c3a     C  -0.127
C12     -4.781065410   -2.290700483    1.476473830 XXXX 1      c3a     C  -0.127
C13     -5.312581041    0.580473241    0.661047919 XXXX 1      c3a     C  -0.127
H3      -2.282075973   -3.293105351   -1.804527729 XXXX 1      h1      H   0.127
H4      -3.556440884    0.469833889   -1.736361862 XXXX 1      h1      H   0.127
H5      -4.790772251    0.288970424   -3.343836144 XXXX 1      h1      H   0.127
H6      -2.736615607   -2.614823034   -3.627068282 XXXX 1      h1      H   0.127
H7      -1.002768352    0.178888408   -2.294847664 XXXX 1      h1      H   0.127
H8      -3.345083656    0.360021047    1.421187192 XXXX 1      h1      H   0.127
H9      -6.819669867   -0.785736044   -0.863349680 XXXX 1      h1      H   0.127
H10     -6.321688388   -2.459446696    0.142937183 XXXX 1      h1      H   0.127
H11     -5.823747953   -1.542143406    2.536688211 XXXX 1      h1      H   0.127
H12     -5.553338605    1.625342760    0.645330477 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     657.0875
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.700784407   -2.393881664   -2.162911318 XXXX 1      c3a     C  -0.127
C2      -1.732268102   -1.453469606   -2.050132459 XXXX 1      c3a     C   0.095
C3      -3.112121220    0.040885070   -2.822106585 XXXX 1      c3a     C  -0.127
C4      -4.173401902   -0.742181719   -3.041880230 XXXX 1      c3a     C  -0.127
C5      -3.669032994   -2.142174494   -2.933732053 XXXX 1      c3a     C  -0.127
C6      -1.647960161   -0.430866935   -3.036451749 XXXX 1      c3a     C  -0.127
O1      -0.661815625    0.590298915    0.438902759 XXXX 1      o1=     O  -0.500
C7      -1.218105807   -0.744906468    0.445756574 XXXX 1      c3"     C   0.532
N1      -2.253726987   -1.216289805    1.429442023 XXXX 1      n3mh    N  -0.462
N2      -1.390266838   -1.532520613   -0.864924461 XXXX 1      n3mh    N  -0.462
H1      -2.033911024   -2.195923758    1.060777875 XXXX 1      h1n     H   0.351
H2      -1.974194959   -2.244525795   -0.432414091 XXXX 1      h1n     H   0.351
C8      -3.847261308   -1.073702909    1.671577373 XXXX 1      c3a     C   0.095
C9      -4.531593444    0.079514818    1.676531496 XXXX 1      c3a     C  -0.127
C10     -6.159065410   -0.441916441    0.116006078 XXXX 1      c3a     C  -0.127
C11     -5.742309635   -1.943240954    0.331350313 XXXX 1      c3a     C  -0.127
C12     -4.820493009   -2.364824517    1.599223397 XXXX 1      c3a     C  -0.127
C13     -5.317062399    0.527844439    0.712793614 XXXX 1      c3a     C  -0.127
H3      -2.108505074   -3.381119595   -2.257025363 XXXX 1      h1      H   0.127
H4      -4.005058672    0.525316624   -2.286373201 XXXX 1      h1      H   0.127
H5      -4.981377374   -0.055612439   -3.611683566 XXXX 1      h1      H   0.127
H6      -2.688283065   -2.765834076   -4.006782717 XXXX 1      h1      H   0.127
H7      -0.787569228    0.692310221   -2.605036828 XXXX 1      h1      H   0.127
H8      -3.541372294    0.597615743    1.275561575 XXXX 1      h1      H   0.127
H9      -7.203131353   -0.298155292   -0.796061915 XXXX 1      h1      H   0.127
H10     -6.849477038   -2.863178807   -0.191953956 XXXX 1      h1      H   0.127
H11     -5.383105618   -1.693269813    2.005428013 XXXX 1      h1      H   0.127
H12     -5.177925106    1.747915395    0.870082930 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     580.6406
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.552628417   -2.349166382   -2.000508368 XXXX 1      c3a     C  -0.127
C2      -1.680081175   -1.404989510   -1.930269896 XXXX 1      c3a     C   0.095
C3      -3.071700256   -0.033726209   -2.640796168 XXXX 1      c3a     C  -0.127
C4      -4.246654660   -0.743063562   -3.238606570 XXXX 1      c3a     C  -0.127
C5      -3.694012772   -2.129478501   -2.924357133 XXXX 1      c3a     C  -0.127
C6      -1.684176259   -0.454618166   -3.028011623 XXXX 1      c3a     C  -0.127
O1      -0.681328356    0.537550546    0.409423258 XXXX 1      o1=     O  -0.500
C7      -1.170813000   -0.794553185    0.436127804 XXXX 1      c3"     C   0.532
N1      -2.338898294   -1.197197703    1.319865477 XXXX 1      n3mh    N  -0.462
N2      -1.263250741   -1.432032031   -0.830372579 XXXX 1      n3mh    N  -0.462
H1      -2.503469188   -2.111450171    0.700044881 XXXX 1      h1n     H   0.351
H2      -2.230606781   -1.819801455   -0.661809686 XXXX 1      h1n     H   0.351
C8      -3.804422942   -1.179008475    1.630555628 XXXX 1      c3a     C   0.095
C9      -4.425524108    0.088749631    1.643112931 XXXX 1      c3a     C  -0.127
C10     -6.127758167   -0.378203736    0.117564597 XXXX 1      c3a     C  -0.127
C11     -5.882870597   -2.018551254    0.325103125 XXXX 1      c3a     C  -0.127
C12     -4.824084051   -2.362644736    1.608007828 XXXX 1      c3a     C  -0.127
C13     -5.362668957    0.492564500    0.757771464 XXXX 1      c3a     C  -0.127
H3      -2.084390538   -3.481275693   -2.607768721 XXXX 1      h1      H   0.127
H4      -3.891202114    0.942565375   -2.823571552 XXXX 1      h1      H   0.127
H5      -5.191502185   -0.766142603   -3.779214640 XXXX 1      h1      H   0.127
H6      -3.411603843   -2.522805765   -3.976560748 XXXX 1      h1      H   0.127
H7      -0.957939017    0.643732858   -3.131257963 XXXX 1      h1      H   0.127
H8      -3.864558336    1.065072182    1.467012006 XXXX 1      h1      H   0.127
H9      -7.109134385    0.202137487   -0.353082323 XXXX 1      h1      H   0.127
H10     -6.723724160   -2.798012834   -0.233736276 XXXX 1      h1      H   0.127
H11     -5.645310680   -1.511593779    2.130646398 XXXX 1      h1      H   0.127
H12     -5.108956049    1.588518070    0.829175569 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     684.5711
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.518072151   -2.386262723   -1.901372506 XXXX 1      c3a     C  -0.127
C2      -1.567409831   -1.352235169   -1.938213770 XXXX 1      c3a     C   0.095
C3      -3.145387452   -0.046952840   -2.638418240 XXXX 1      c3a     C  -0.127
C4      -4.245504385   -0.692893549   -3.333222078 XXXX 1      c3a     C  -0.127
C5      -3.711348691   -2.074866147   -2.907072582 XXXX 1      c3a     C  -0.127
C6      -1.600421800   -0.423861873   -2.974986040 XXXX 1      c3a     C  -0.127
O1      -0.735107935    0.485065110    0.317936804 XXXX 1      o1=     O  -0.500
C7      -1.165912409   -0.740768940    0.357468893 XXXX 1      c3"     C   0.532
N1      -2.346592187   -1.225565469    1.285466955 XXXX 1      n3mh    N  -0.462
N2      -1.168160019   -1.453135322   -0.738565337 XXXX 1      n3mh    N  -0.462
H1      -2.694987084   -1.859375593    0.678237243 XXXX 1      h1n     H   0.351
H2      -2.596437627   -1.437350171   -0.647103641 XXXX 1      h1n     H   0.351
C8      -3.735054308   -1.233516402    1.633470945 XXXX 1      c3a     C   0.095
C9      -4.352198837    0.128958324    1.655230602 XXXX 1      c3a     C  -0.127
C10     -6.175134576   -0.360250239    0.112998442 XXXX 1      c3a     C  -0.127
C11     -5.933525950   -2.018666804    0.349403455 XXXX 1      c3a     C  -0.127
C12     -4.952443671   -2.419848096    1.580296885 XXXX 1      c3a     C  -0.127
C13     -5.366704395    0.509369186    0.713461645 XXXX 1      c3a     C  -0.127
H3      -2.479113065   -3.307687350   -2.492844863 XXXX 1      h1      H   0.127
H4      -3.760326933    1.035753437   -3.111928181 XXXX 1      h1      H   0.127
H5      -5.428064603   -1.266668389   -3.897652788 XXXX 1      h1      H   0.127
H6      -3.655176476   -2.724712854   -3.723319396 XXXX 1      h1      H   0.127
H7      -1.078034847    0.522523356   -3.132702476 XXXX 1      h1      H   0.127
H8      -3.965036144    1.070132786    1.846043434 XXXX 1      h1      H   0.127
H9      -6.932924783    0.167039970    0.098321320 XXXX 1      h1      H   0.127
H10     -6.189709127   -2.762603763   -0.215338302 XXXX 1      h1      H   0.127
H11     -5.773654948   -1.785833401    2.526234619 XXXX 1      h1      H   0.127
H12     -5.224220217    1.454535788    0.842228323 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     822.9894
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.597632692   -2.387822268   -1.881203923 XXXX 1      c3a     C  -0.127
C2      -1.424514237   -1.373813145   -1.995655685 XXXX 1      c3a     C   0.095
C3      -3.263113872    0.016685142   -2.824493374 XXXX 1      c3a     C  -0.127
C4      -4.208069409   -0.664236798   -3.331007472 XXXX 1      c3a     C  -0.127
C5      -3.693415159   -1.973768027   -2.832019104 XXXX 1      c3a     C  -0.127
C6      -1.470952763   -0.355886863   -2.890529107 XXXX 1      c3a     C  -0.127
O1      -0.814232829    0.465701803    0.164324043 XXXX 1      o1=     O  -0.500
C7      -1.199847707   -0.632477302    0.274022612 XXXX 1      c3"     C   0.532
N1      -2.272165456   -1.260860233    1.349145973 XXXX 1      n3mh    N  -0.462
N2      -1.208759694   -1.589526686   -0.684654805 XXXX 1      n3mh    N  -0.462
H1      -2.589686874   -1.934300592    0.565189420 XXXX 1      h1n     H   0.351
H2      -2.080348892   -1.122203198   -0.633580368 XXXX 1      h1n     H   0.351
C8      -3.737440463   -1.229731258    1.678382268 XXXX 1      c3a     C   0.095
C9      -4.368058511    0.129851135    1.692919807 XXXX 1      c3a     C  -0.127
C10     -6.227165477   -0.429347134    0.130793884 XXXX 1      c3a     C  -0.127
C11     -5.858655836   -1.893864396    0.426184875 XXXX 1      c3a     C  -0.127
C12     -5.140381895   -2.462217021    1.571999218 XXXX 1      c3a     C  -0.127
C13     -5.291498506    0.520884740    0.610122775 XXXX 1      c3a     C  -0.127
H3      -2.960838074   -3.456658758   -2.014775463 XXXX 1      h1      H   0.127
H4      -3.766963169    0.765984388   -3.026785888 XXXX 1      h1      H   0.127
H5      -5.269939386   -1.106037717   -3.821665899 XXXX 1      h1      H   0.127
H6      -3.457442762   -3.375653576   -3.583960991 XXXX 1      h1      H   0.127
H7      -0.865710876    0.671282091   -2.607017579 XXXX 1      h1      H   0.127
H8      -3.817086172    1.002127846    2.272124476 XXXX 1      h1      H   0.127
H9      -7.527724267    0.003397017    0.285090911 XXXX 1      h1      H   0.127
H10     -5.871929910   -3.215965746   -0.575259509 XXXX 1      h1      H   0.127
H11     -5.352029708   -2.706378174    2.654136470 XXXX 1      h1      H   0.127
H12     -5.293517252    1.792159685    1.008656085 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     595.8356
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.690659614   -2.309686083   -1.950241929 XXXX 1      c3a     C  -0.127
C2      -1.354851702   -1.503162168   -2.038249240 XXXX 1      c3a     C   0.095
C3      -3.167410462    0.093398815   -3.009626149 XXXX 1      c3a     C  -0.127
C4      -4.145899982   -0.814146847   -3.315937628 XXXX 1      c3a     C  -0.127
C5      -3.648946664   -1.949492147   -2.788764516 XXXX 1      c3a     C  -0.127
C6      -1.546811819   -0.221687338   -2.770198972 XXXX 1      c3a     C  -0.127
O1      -0.882804583    0.462999496    0.019675291 XXXX 1      o1=     O  -0.500
C7      -1.288453736   -0.578417602    0.263948434 XXXX 1      c3"     C   0.532
N1      -2.190476432   -1.293529605    1.374900986 XXXX 1      n3mh    N  -0.462
N2      -1.207173503   -1.676730363   -0.609823652 XXXX 1      n3mh    N  -0.462
H1      -2.508026367   -2.095951801    0.770783712 XXXX 1      h1n     H   0.351
H2      -1.946695307   -0.923644207   -1.107875665 XXXX 1      h1n     H   0.351
C8      -3.922173590   -1.303531846    1.707679603 XXXX 1      c3a     C   0.095
C9      -4.378064431    0.086814879    1.698637087 XXXX 1      c3a     C  -0.127
C10     -6.280212289   -0.546522484    0.178516728 XXXX 1      c3a     C  -0.127
C11     -5.782295968   -1.822138173    0.470379540 XXXX 1      c3a     C  -0.127
C12     -5.127836138   -2.304135996    1.544560244 XXXX 1      c3a     C  -0.127
C13     -5.192126283    0.538653941    0.583683758 XXXX 1      c3a     C  -0.127
H3      -3.010684363   -3.680374246   -1.340172917 XXXX 1      h1      H   0.127
H4      -3.786932596    1.297399499   -3.035253323 XXXX 1      h1      H   0.127
H5      -5.042997022   -0.463846456   -3.709147000 XXXX 1      h1      H   0.127
H6      -3.756555737   -3.053316930   -3.230355901 XXXX 1      h1      H   0.127
H7      -0.790924960    0.529902539   -2.185827192 XXXX 1      h1      H   0.127
H8      -3.625932139    0.902580834    2.542238935 XXXX 1      h1      H   0.127
H9      -7.643781126   -0.325412208    0.309474394 XXXX 1      h1      H   0.127
H10     -5.710720241   -2.605443754   -0.258436303 XXXX 1      h1      H   0.127
H11     -4.986707306   -3.542891290    2.483344787 XXXX 1      h1      H   0.127
H12     -5.575830132    1.775671334    0.838602847 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     656.2057
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.711932475   -2.259653521   -2.020480971 XXXX 1      c3a     C  -0.127
C2      -1.383928931   -1.672364061   -2.052253382 XXXX 1      c3a     C   0.095
C3      -2.976976253    0.218585949   -3.178226002 XXXX 1      c3a     C  -0.127
C4      -4.028601551   -0.949759061   -3.296555472 XXXX 1      c3a     C  -0.127
C5      -3.629903552   -1.984999448   -2.772246638 XXXX 1      c3a     C  -0.127
C6      -1.718438541   -0.095855273   -2.618704617 XXXX 1      c3a     C  -0.127
O1      -0.947101733    0.495872662   -0.108707518 XXXX 1      o1=     O  -0.500
C7      -1.423436180   -0.654344507    0.316750440 XXXX 1      c3"     C   0.532
N1      -2.180380450   -1.308868717    1.387734901 XXXX 1      n3mh    N  -0.462
N2      -1.186920361   -1.680679143   -0.584605130 XXXX 1      n3mh    N  -0.462
H1      -2.313793628   -2.285644364    1.186441807 XXXX 1      h1n     H   0.351
H2      -1.928318267   -1.053585522   -1.390038442 XXXX 1      h1n     H   0.351
C8      -4.072259037   -1.347656146    1.731000161 XXXX 1      c3a     C   0.095
C9      -4.361815097    0.046611269    1.702125879 XXXX 1      c3a     C  -0.127
C10     -6.299202588   -0.611417816    0.254164483 XXXX 1      c3a     C  -0.127
C11     -5.740614981   -1.753833406    0.539739394 XXXX 1      c3a     C  -0.127
C12     -4.994893800   -2.146234194    1.572038699 XXXX 1      c3a     C  -0.127
C13     -5.155310428    0.534369584    0.603705470 XXXX 1      c3a     C  -0.127
H3      -2.728550523   -3.125872391   -1.009386961 XXXX 1      h1      H   0.127
H4      -3.428830140    1.511321999   -3.100093043 XXXX 1      h1      H   0.127
H5      -5.117493641    0.057984189   -3.679876921 XXXX 1      h1      H   0.127
H6      -4.543069220   -2.675164227   -2.886909763 XXXX 1      h1      H   0.127
H7      -0.931568491    0.349820996   -2.092134703 XXXX 1      h1      H   0.127
H8      -3.711782493    0.537821548    2.349285343 XXXX 1      h1      H   0.127
H9      -7.202875741   -0.679833355    0.212452567 XXXX 1      h1      H   0.127
H10     -5.707512455   -2.384584501   -0.514490976 XXXX 1      h1      H   0.127
H11     -4.750853400   -3.540774121    1.569123538 XXXX 1      h1      H   0.127
H12     -5.761044833    1.355825088    0.479314327 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     667.4505
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.621902865   -2.288496209   -2.033156598 XXXX 1      c3a     C  -0.127
C2      -1.493637912   -1.725380077   -2.058143076 XXXX 1      c3a     C   0.095
C3      -2.814795794    0.326166125   -3.327062494 XXXX 1      c3a     C  -0.127
C4      -3.905786362   -0.858098454   -3.338687726 XXXX 1      c3a     C  -0.127
C5      -3.713541995   -2.090323738   -2.776450206 XXXX 1      c3a     C  -0.127
C6      -1.872205492   -0.102563043   -2.453649595 XXXX 1      c3a     C  -0.127
O1      -1.043631335    0.500490259   -0.180073233 XXXX 1      o1=     O  -0.500
C7      -1.541876559   -0.752683700    0.351529060 XXXX 1      c3"     C   0.532
N1      -2.309529000   -1.314785478    1.422247490 XXXX 1      n3mh    N  -0.462
N2      -1.156743721   -1.640471359   -0.612144022 XXXX 1      n3mh    N  -0.462
H1      -2.015025143   -2.439462124    1.626436491 XXXX 1      h1n     H   0.351
H2      -1.848054080   -1.268967246   -1.028247655 XXXX 1      h1n     H   0.351
C8      -3.960677642   -1.260715305    1.755618082 XXXX 1      c3a     C   0.095
C9      -4.368012356   -0.002347486    1.677079969 XXXX 1      c3a     C  -0.127
C10     -6.191715395   -0.568479616    0.351195154 XXXX 1      c3a     C  -0.127
C11     -5.730812164   -1.743003695    0.593033660 XXXX 1      c3a     C  -0.127
C12     -4.873002740   -2.139126269    1.582505742 XXXX 1      c3a     C  -0.127
C13     -5.208267163    0.444699002    0.635375981 XXXX 1      c3a     C  -0.127
H3      -2.704837058   -2.461392373   -1.104525184 XXXX 1      h1      H   0.127
H4      -2.862721943    1.261857206   -3.284572365 XXXX 1      h1      H   0.127
H5      -4.763505612   -0.177242182   -3.440617897 XXXX 1      h1      H   0.127
H6      -5.264764191   -2.575840539   -2.565397447 XXXX 1      h1      H   0.127
H7      -0.949390932    0.545737014   -2.247771425 XXXX 1      h1      H   0.127
H8      -3.524951975    0.497691974    2.251207891 XXXX 1      h1      H   0.127
H9      -7.446034117   -0.839418667   -0.068924674 XXXX 1      h1      H   0.127
H10     -5.760137871   -2.483321776   -0.801232473 XXXX 1      h1      H   0.127
H11     -4.585860049   -2.798024072    0.565593189 XXXX 1      h1      H   0.127
H12     -5.888940961    1.254494324    0.134971573 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     730.4281
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.586191393   -2.392756400   -2.086965614 XXXX 1      c3a     C  -0.127
C2      -1.586418842   -1.585141493   -2.049035308 XXXX 1      c3a     C   0.095
C3      -2.696684217    0.294651232   -3.446713346 XXXX 1      c3a     C  -0.127
C4      -3.710763076   -0.663749921   -3.399893263 XXXX 1      c3a     C  -0.127
C5      -3.907920143   -2.212816992   -2.788091187 XXXX 1      c3a     C  -0.127
C6      -1.946694302   -0.220096353   -2.301568073 XXXX 1      c3a     C  -0.127
O1      -1.186097273    0.456676680   -0.173594129 XXXX 1      o1=     O  -0.500
C7      -1.600040962   -0.797491984    0.338090041 XXXX 1      c3"     C   0.532
N1      -2.464564984   -1.347499571    1.464088833 XXXX 1      n3mh    N  -0.462
N2      -1.066917062   -1.620533874   -0.613170397 XXXX 1      n3mh    N  -0.462
H1      -1.869571587   -2.059264971    1.999578857 XXXX 1      h1n     H   0.351
H2      -2.336760643   -1.035215603   -0.965162112 XXXX 1      h1n     H   0.351
C8      -3.712399253   -1.133582791    1.793935525 XXXX 1      c3a     C   0.095
C9      -4.361883171    0.006761864    1.653819659 XXXX 1      c3a     C  -0.127
C10     -6.121850417   -0.496063769    0.426929467 XXXX 1      c3a     C  -0.127
C11     -5.754051945   -1.836358199    0.581559952 XXXX 1      c3a     C  -0.127
C12     -4.756119187   -2.222208630    1.503824456 XXXX 1      c3a     C  -0.127
C13     -5.321435410    0.356672673    0.657021071 XXXX 1      c3a     C  -0.127
H3      -3.332701903   -2.479736097   -0.899036798 XXXX 1      h1      H   0.127
H4      -2.447059769    1.579189047   -3.616933055 XXXX 1      h1      H   0.127
H5      -4.878390606   -0.510967912   -3.253041927 XXXX 1      h1      H   0.127
H6      -4.807314439   -2.217596049   -2.350177875 XXXX 1      h1      H   0.127
H7      -1.049053781    0.748360208   -2.475714417 XXXX 1      h1      H   0.127
H8      -3.328511219    0.768877390    2.138653287 XXXX 1      h1      H   0.127
H9      -7.266618872   -0.643840583   -0.324799860 XXXX 1      h1      H   0.127
H10     -5.948996791   -2.215127913   -0.162433301 XXXX 1      h1      H   0.127
H11     -4.246619038   -2.150464180    0.135557236 XXXX 1      h1      H   0.127
H12     -5.720873869    1.294996456    0.049320682 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     617.8871
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.674903594   -2.495536568   -2.129883295 XXXX 1      c3a     C  -0.127
C2      -1.625425175   -1.430481373   -1.986569630 XXXX 1      c3a     C   0.095
C3      -2.613978282    0.216108534   -3.489899391 XXXX 1      c3a     C  -0.127
C4      -3.613703612   -0.586912778   -3.442918746 XXXX 1      c3a     C  -0.127
C5      -3.945675129   -2.208881141   -2.852182475 XXXX 1      c3a     C  -0.127
C6      -1.957036614   -0.295386170   -2.202800525 XXXX 1      c3a     C  -0.127
O1      -1.326084528    0.369396853   -0.130735906 XXXX 1      o1=     O  -0.500
C7      -1.591113818   -0.754300043    0.306384097 XXXX 1      c3"     C   0.532
N1      -2.514793571   -1.355584955    1.499234527 XXXX 1      n3mh    N  -0.462
N2      -1.141689007   -1.580125316   -0.640285300 XXXX 1      n3mh    N  -0.462
H1      -1.697621299   -1.754376445    2.281555903 XXXX 1      h1n     H   0.351
H2      -2.053397774   -1.280007993   -0.804751203 XXXX 1      h1n     H   0.351
C8      -3.612035843   -1.104851986    1.822952814 XXXX 1      c3a     C   0.095
C9      -4.306509789    0.088490564    1.670242744 XXXX 1      c3a     C  -0.127
C10     -6.144484308   -0.533034568    0.416279118 XXXX 1      c3a     C  -0.127
C11     -5.754372813   -1.879366251    0.670354238 XXXX 1      c3a     C  -0.127
C12     -4.572698724   -2.248470918    1.364443849 XXXX 1      c3a     C  -0.127
C13     -5.376314077    0.374688603    0.690779446 XXXX 1      c3a     C  -0.127
H3      -3.198605037   -2.706460849   -1.228301246 XXXX 1      h1      H   0.127
H4      -2.456279597    1.535267125   -3.803712137 XXXX 1      h1      H   0.127
H5      -4.990480697   -0.433038700   -3.271755120 XXXX 1      h1      H   0.127
H6      -4.771821333   -2.090034852   -2.100780904 XXXX 1      h1      H   0.127
H7      -1.150314269    0.605558457   -2.450437826 XXXX 1      h1      H   0.127
H8      -3.577308778    0.935918490    1.805013548 XXXX 1      h1      H   0.127
H9      -6.854126801   -0.217981473   -0.397055153 XXXX 1      h1      H   0.127
H10     -6.259630707   -2.386818725   -0.470828880 XXXX 1      h1      H   0.127
H11     -4.267019266   -2.071675585    0.354562579 XXXX 1      h1      H   0.127
H12     -5.264219285    1.351848824    0.115347570 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     613.2889
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.751253208   -2.392179791   -2.165875577 XXXX 1      c3a     C  -0.127
C2      -1.613619798   -1.527763441   -1.878835323 XXXX 1      c3a     C   0.095
C3      -2.622627322    0.132300570   -3.405104711 XXXX 1      c3a     C  -0.127
C4      -3.792512615   -0.719337776   -3.469857631 XXXX 1      c3a     C  -0.127
C5      -3.802318584   -2.073878251   -2.950864420 XXXX 1      c3a     C  -0.127
C6      -1.935972883   -0.241823213   -2.125954570 XXXX 1      c3a     C  -0.127
O1      -1.346149659    0.296982993   -0.145676571 XXXX 1      o1=     O  -0.500
C7      -1.571467776   -0.658535100    0.305972744 XXXX 1      c3"     C   0.532
N1      -2.348853079   -1.293403170    1.570751520 XXXX 1      n3mh    N  -0.462
N2      -1.397904607   -1.553199059   -0.657135433 XXXX 1      n3mh    N  -0.462
H1      -1.462723749   -1.959740214    2.102273071 XXXX 1      h1n     H   0.351
H2      -2.467023237   -1.380343378   -0.971223743 XXXX 1      h1n     H   0.351
C8      -3.837055474   -1.187506392    1.807766356 XXXX 1      c3a     C   0.095
C9      -4.269078443    0.125858988    1.735741980 XXXX 1      c3a     C  -0.127
C10     -6.126432129   -0.587836285    0.291815106 XXXX 1      c3a     C  -0.127
C11     -5.686840400   -1.865583839    0.765845277 XXXX 1      c3a     C  -0.127
C12     -4.381015183   -2.169605133    1.250526472 XXXX 1      c3a     C  -0.127
C13     -5.339422845    0.444904525    0.727434399 XXXX 1      c3a     C  -0.127
H3      -2.544230327   -3.041508000   -1.097657175 XXXX 1      h1      H   0.127
H4      -3.089614748    1.036414650   -3.423288712 XXXX 1      h1      H   0.127
H5      -4.398735787    0.061922406   -3.437493460 XXXX 1      h1      H   0.127
H6      -5.001591878   -2.481773806   -2.593740249 XXXX 1      h1      H   0.127
H7      -0.840690111    0.325800048   -2.113818077 XXXX 1      h1      H   0.127
H8      -3.739364461    1.042803578    1.632817487 XXXX 1      h1      H   0.127
H9      -7.066863437   -0.007582293   -0.444359192 XXXX 1      h1      H   0.127
H10     -5.546198816   -2.061587057   -0.780887207 XXXX 1      h1      H   0.127
H11     -4.697031290   -3.226367636    0.032601958 XXXX 1      h1      H   0.127
H12     -4.812475185    1.459394088   -0.011715716 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     652.0548
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.768385659   -2.318861801   -2.193976845 XXXX 1      c3a     C  -0.127
C2      -1.661097941   -1.652305274   -1.825889490 XXXX 1      c3a     C   0.095
C3      -2.645157527   -0.000386336   -3.261518007 XXXX 1      c3a     C  -0.127
C4      -3.929392056   -0.864648106   -3.503073238 XXXX 1      c3a     C  -0.127
C5      -3.701482596   -1.920566124   -3.041029896 XXXX 1      c3a     C  -0.127
C6      -1.878250251   -0.125139168   -2.207738426 XXXX 1      c3a     C  -0.127
O1      -1.344632377    0.355679685   -0.106051575 XXXX 1      o1=     O  -0.500
C7      -1.595553042   -0.695817629    0.366858457 XXXX 1      c3"     C   0.532
N1      -2.115531230   -1.203790673    1.646573836 XXXX 1      n3mh    N  -0.462
N2      -1.655640487   -1.563682294   -0.607644889 XXXX 1      n3mh    N  -0.462
H1      -1.762569028   -2.114522753    1.702866618 XXXX 1      h1n     H   0.351
H2      -2.650922499   -1.621970387   -0.793913177 XXXX 1      h1n     H   0.351
C8      -3.965149476   -1.214474536    1.793389622 XXXX 1      c3a     C   0.095
C9      -4.278762580    0.171391223    1.762181061 XXXX 1      c3a     C  -0.127
C10     -6.131507059   -0.618784224    0.177998011 XXXX 1      c3a     C  -0.127
C11     -5.633669668   -1.840671537    0.746834133 XXXX 1      c3a     C  -0.127
C12     -4.314864116   -2.223853816    1.027260873 XXXX 1      c3a     C  -0.127
C13     -5.236592109    0.540882686    0.780762027 XXXX 1      c3a     C  -0.127
H3      -2.398574813   -3.602256930   -1.307886335 XXXX 1      h1      H   0.127
H4      -3.203419666    1.073841951   -3.061538524 XXXX 1      h1      H   0.127
H5      -4.847652581    0.364202949   -3.752125099 XXXX 1      h1      H   0.127
H6      -4.769141256   -2.783377643   -3.279585099 XXXX 1      h1      H   0.127
H7      -0.799780166    0.023597944   -1.854203785 XXXX 1      h1      H   0.127
H8      -3.652686840    1.189679983    1.632334726 XXXX 1      h1      H   0.127
H9      -6.966793156   -0.202153110   -0.272425177 XXXX 1      h1      H   0.127
H10     -5.068484070   -1.805983988   -0.263965202 XXXX 1      h1      H   0.127
H11     -4.353356743   -3.528986105    0.827999597 XXXX 1      h1      H   0.127
H12     -4.755867172    1.247495664    0.121904265 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     586.3643
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.743752139   -2.383525993   -2.192405017 XXXX 1      c3a     C  -0.127
C2      -1.740822322   -1.648087750   -1.841149596 XXXX 1      c3a     C   0.095
C3      -2.768502325   -0.092641461   -3.142434182 XXXX 1      c3a     C  -0.127
C4      -4.042287191   -0.762425405   -3.597237193 XXXX 1      c3a     C  -0.127
C5      -3.678739140   -1.956829455   -3.101466032 XXXX 1      c3a     C  -0.127
C6      -1.749168911   -0.121826227   -2.306063477 XXXX 1      c3a     C  -0.127
O1      -1.332294765    0.471732810    0.004513275 XXXX 1      o1=     O  -0.500
C7      -1.643096973   -0.754119889    0.441918775 XXXX 1      c3"     C   0.532
N1      -1.992234962   -1.090746334    1.704756636 XXXX 1      n3mh    N  -0.462
N2      -1.901158666   -1.634518031   -0.475676282 XXXX 1      n3mh    N  -0.462
H1      -1.836389104   -2.482268140    1.621587915 XXXX 1      h1n     H   0.351
H2      -2.883583033   -1.900118412   -0.339694109 XXXX 1      h1n     H   0.351
C8      -3.858060985   -1.177903152    1.777042035 XXXX 1      c3a     C   0.095
C9      -4.312055406    0.219910350    1.760842669 XXXX 1      c3a     C  -0.127
C10     -6.056986800   -0.587218370    0.146140060 XXXX 1      c3a     C  -0.127
C11     -5.602376481   -1.824128305    0.653800352 XXXX 1      c3a     C  -0.127
C12     -4.337381021   -2.351185824    0.805001837 XXXX 1      c3a     C  -0.127
C13     -5.163132154    0.556777468    0.820334621 XXXX 1      c3a     C  -0.127
H3      -2.733293361   -3.480930699   -2.259982179 XXXX 1      h1      H   0.127
H4      -2.834429185    1.143942603   -2.869020203 XXXX 1      h1      H   0.127
H5      -5.200383616   -0.365440664   -4.012629120 XXXX 1      h1      H   0.127
H6      -4.076732850   -2.790027568   -3.812293481 XXXX 1      h1      H   0.127
H7      -0.757198188    0.040262101   -2.068376721 XXXX 1      h1      H   0.127
H8      -3.510235932    1.008802165    1.870119389 XXXX 1      h1      H   0.127
H9      -7.158211601   -0.475734949   -0.206942999 XXXX 1      h1      H   0.127
H10     -4.693290620   -1.706354939    0.023671987 XXXX 1      h1      H   0.127
H11     -3.729148944   -3.062126602    2.006092847 XXXX 1      h1      H   0.127
H12     -4.832135405    1.310462350    0.089016989 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     734.5707
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.750901680   -2.508750551   -2.242242141 XXXX 1      c3a     C  -0.127
C2      -1.817148826   -1.529689796   -1.832146924 XXXX 1      c3a     C   0.095
C3      -2.964232062   -0.075400465   -3.059013337 XXXX 1      c3a     C  -0.127
C4      -4.109988639   -0.585109455   -3.676994325 XXXX 1      c3a     C  -0.127
C5      -3.694303201   -2.073529476   -3.183189105 XXXX 1      c3a     C  -0.127
C6      -1.608155645   -0.273232340   -2.385478846 XXXX 1      c3a     C  -0.127
O1      -1.320731044    0.552203852    0.161087353 XXXX 1      o1=     O  -0.500
C7      -1.682092010   -0.711453906    0.494840421 XXXX 1      c3"     C   0.532
N1      -1.983927368   -1.071602639    1.759528579 XXXX 1      n3mh    N  -0.462
N2      -2.130811196   -1.739256342   -0.329337291 XXXX 1      n3mh    N  -0.462
H1      -2.051096843   -1.827186087    1.777883175 XXXX 1      h1n     H   0.351
H2      -3.015396165   -2.247765508    0.016071230 XXXX 1      h1n     H   0.351
C8      -3.596447538   -1.125845465    1.703210898 XXXX 1      c3a     C   0.095
C9      -4.304048095    0.216096796    1.767043917 XXXX 1      c3a     C  -0.127
C10     -5.937565596   -0.517287832    0.179509048 XXXX 1      c3a     C  -0.127
C11     -5.581292811   -1.835390437    0.519696125 XXXX 1      c3a     C  -0.127
C12     -4.311450458   -2.433370256    0.807274444 XXXX 1      c3a     C  -0.127
C13     -5.160314053    0.516164215    0.796144214 XXXX 1      c3a     C  -0.127
H3      -2.968359252   -3.365853792   -3.108944334 XXXX 1      h1      H   0.127
H4      -2.599842658    0.948313546   -3.028502452 XXXX 1      h1      H   0.127
H5      -5.006722917   -1.315007546   -4.117445509 XXXX 1      h1      H   0.127
H6      -3.430717548   -2.652191093   -4.210242577 XXXX 1      h1      H   0.127
H7      -0.547536944    0.385099822   -2.437455368 XXXX 1      h1      H   0.127
H8      -3.438855737    0.759874627    2.237708707 XXXX 1      h1      H   0.127
H9      -7.274277527   -0.647895871   -0.116590455 XXXX 1      h1      H   0.127
H10     -4.485047908   -1.465361241   -0.359766139 XXXX 1      h1      H   0.127
H11     -3.716159071   -2.373484200    2.084183628 XXXX 1      h1      H   0.127
H12     -4.944812029    1.592693650    0.024552421 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     839.9150
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.774257817   -2.624799413   -2.351768249 XXXX 1      c3a     C  -0.127
C2      -1.926606885   -1.466077966   -1.766976322 XXXX 1      c3a     C   0.095
C3      -3.095555877   -0.001420169   -2.972000927 XXXX 1      c3a     C  -0.127
C4      -4.140877907   -0.519440746   -3.697654880 XXXX 1      c3a     C  -0.127
C5      -3.715684627   -2.111837333   -3.323223880 XXXX 1      c3a     C  -0.127
C6      -1.529023548   -0.462565562   -2.497160660 XXXX 1      c3a     C  -0.127
O1      -1.314626155    0.573360810    0.330205186 XXXX 1      o1=     O  -0.500
C7      -1.727761885   -0.605111289    0.534609244 XXXX 1      c3"     C   0.532
N1      -2.025179615   -0.978968393    1.807703741 XXXX 1      n3mh    N  -0.462
N2      -2.306298108   -1.799428920   -0.220187133 XXXX 1      n3mh    N  -0.462
H1      -2.179834969   -2.397401296    2.135778894 XXXX 1      h1n     H   0.351
H2      -2.752132731   -2.590889513    0.126866800 XXXX 1      h1n     H   0.351
C8      -3.385535829   -1.089726287    1.554388346 XXXX 1      c3a     C   0.095
C9      -4.220656080    0.137652591    1.781516806 XXXX 1      c3a     C  -0.127
C10     -5.860314778   -0.471934093    0.234669158 XXXX 1      c3a     C  -0.127
C11     -5.487814597   -1.846227447    0.322309170 XXXX 1      c3a     C  -0.127
C12     -4.248707608   -2.381971703    0.987362978 XXXX 1      c3a     C  -0.127
C13     -5.176466697    0.508846255    0.720236856 XXXX 1      c3a     C  -0.127
H3      -2.619837250   -3.567540608   -3.127484379 XXXX 1      h1      H   0.127
H4      -2.654686219    0.951597684   -3.443149158 XXXX 1      h1      H   0.127
H5      -4.563871426   -1.907979721   -4.160760983 XXXX 1      h1      H   0.127
H6      -3.219870712   -2.261388343   -4.794978549 XXXX 1      h1      H   0.127
H7      -0.723964844    0.567700502   -2.716860645 XXXX 1      h1      H   0.127
H8      -3.567209377    0.718530476    2.549630408 XXXX 1      h1      H   0.127
H9      -6.863660900   -0.590819529    0.108830523 XXXX 1      h1      H   0.127
H10     -4.802444825   -1.331480724   -0.694664117 XXXX 1      h1      H   0.127
H11     -4.138084476   -2.141512306    1.890308541 XXXX 1      h1      H   0.127
H12     -5.203234096    1.529440249    0.335072820 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     748.4054
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.791797644   -2.681517966   -2.504016331 XXXX 1      c3a     C  -0.127
C2      -2.097323411   -1.561707177   -1.651449052 XXXX 1      c3a     C   0.095
C3      -3.092039861    0.095534098   -2.903686543 XXXX 1      c3a     C  -0.127
C4      -4.134362095   -0.657300966   -3.660553014 XXXX 1      c3a     C  -0.127
C5      -3.706217983   -2.042901962   -3.536639705 XXXX 1      c3a     C  -0.127
C6      -1.575989322   -0.582934534   -2.661474704 XXXX 1      c3a     C  -0.127
O1      -1.311963783    0.553934930    0.483306575 XXXX 1      o1=     O  -0.500
C7      -1.798153133   -0.523334733    0.598965811 XXXX 1      c3"     C   0.532
N1      -2.082949337   -0.983284931    1.874373595 XXXX 1      n3mh    N  -0.462
N2      -2.352180796   -1.769295527   -0.224887337 XXXX 1      n3mh    N  -0.462
H1      -2.056428439   -1.701887913    2.228994071 XXXX 1      h1n     H   0.351
H2      -2.476843319   -2.909573887    0.195153994 XXXX 1      h1n     H   0.351
C8      -3.312974176   -1.051667499    1.417041764 XXXX 1      c3a     C   0.095
C9      -4.102665929    0.029143135    1.770256102 XXXX 1      c3a     C  -0.127
C10     -5.792102623   -0.509087918    0.293774841 XXXX 1      c3a     C  -0.127
C11     -5.317510684   -1.832970716    0.104301160 XXXX 1      c3a     C  -0.127
C12     -4.207668244   -2.211061668    1.144524461 XXXX 1      c3a     C  -0.127
C13     -5.130819980    0.524180775    0.701298351 XXXX 1      c3a     C  -0.127
H3      -2.087736675   -3.580874544   -2.775406161 XXXX 1      h1      H   0.127
H4      -2.964443289    1.049235384   -3.772939689 XXXX 1      h1      H   0.127
H5      -4.505677399   -1.580908862   -4.184977103 XXXX 1      h1      H   0.127
H6      -3.034010151   -2.060847415   -4.716390456 XXXX 1      h1      H   0.127
H7      -1.197655179    0.350328853   -2.707993078 XXXX 1      h1      H   0.127
H8      -3.900763287    0.795799553    2.612043825 XXXX 1      h1      H   0.127
H9      -6.945978204   -0.317109047    0.214275563 XXXX 1      h1      H   0.127
H10     -5.271368774   -1.563341154   -0.900800251 XXXX 1      h1      H   0.127
H11     -4.591234130   -2.268424377    2.893472158 XXXX 1      h1      H   0.127
H12     -5.595025277    1.561682652    0.764727682 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     848.2291
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.600437979   -2.726972004   -2.557371283 XXXX 1      c3a     C  -0.127
C2      -2.103628432   -1.525531809   -1.562498055 XXXX 1      c3a     C   0.095
C3      -3.126975040   -0.027140120   -2.834450139 XXXX 1      c3a     C  -0.127
C4      -4.011502111   -0.600746721   -3.582292409 XXXX 1      c3a     C  -0.127
C5      -3.745307685   -2.023817349   -3.539945979 XXXX 1      c3a     C  -0.127
C6      -1.517391810   -0.568694988   -2.694580561 XXXX 1      c3a     C  -0.127
O1      -1.284562697    0.536916253    0.432017026 XXXX 1      o1=     O  -0.500
C7      -1.830390287   -0.532594390    0.570132206 XXXX 1      c3"     C   0.532
N1      -2.103122153   -0.891377030    1.805327883 XXXX 1      n3mh    N  -0.462
N2      -2.377757572   -1.798874510   -0.294389452 XXXX 1      n3mh    N  -0.462
H1      -2.577191987   -1.636075767    2.921242112 XXXX 1      h1n     H   0.351
H2      -2.991962920   -2.298830500    0.574334404 XXXX 1      h1n     H   0.351
C8      -3.461277636   -1.029298402    1.516689950 XXXX 1      c3a     C   0.095
C9      -4.085832345    0.110559593    1.502350686 XXXX 1      c3a     C  -0.127
C10     -5.804486095   -0.590201984    0.444335290 XXXX 1      c3a     C  -0.127
C11     -5.381541110   -1.979433592    0.103114709 XXXX 1      c3a     C  -0.127
C12     -4.202030033   -2.248299413    1.141194005 XXXX 1      c3a     C  -0.127
C13     -5.035941095    0.513068764    0.800860166 XXXX 1      c3a     C  -0.127
H3      -2.010204336   -3.624072632   -2.726962183 XXXX 1      h1      H   0.127
H4      -2.876939399    1.181463619   -3.216248848 XXXX 1      h1      H   0.127
H5      -5.094276432   -0.934212726   -4.219758526 XXXX 1      h1      H   0.127
H6      -3.970117430   -2.016640143   -5.177458356 XXXX 1      h1      H   0.127
H7      -0.629550795    0.286061400   -2.730594955 XXXX 1      h1      H   0.127
H8      -4.088487796    1.138072456    2.427274269 XXXX 1      h1      H   0.127
H9      -7.006026266   -0.155382965    0.738028106 XXXX 1      h1      H   0.127
H10     -5.436552659   -1.272112510   -0.982016003 XXXX 1      h1      H   0.127
H11     -4.394049989   -2.428647638    1.905661940 XXXX 1      h1      H   0.127
H12     -5.172814410    1.601469863    0.750088857 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     664.9585
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.465579433   -2.633673402   -2.624702655 XXXX 1      c3a     C  -0.127
C2      -2.103985482   -1.592041376   -1.628847306 XXXX 1      c3a     C   0.095
C3      -3.008663344   -0.077216708   -2.780849530 XXXX 1      c3a     C  -0.127
C4      -3.930637961   -0.652408172   -3.518252430 XXXX 1      c3a     C  -0.127
C5      -3.719366372   -2.016819378   -3.596171933 XXXX 1      c3a     C  -0.127
C6      -1.612804592   -0.552090350   -2.640192877 XXXX 1      c3a     C  -0.127
O1      -1.257894773    0.507405042    0.351622386 XXXX 1      o1=     O  -0.500
C7      -1.856698305   -0.614313298    0.539658337 XXXX 1      c3"     C   0.532
N1      -2.163244923   -0.834862887    1.829580417 XXXX 1      n3mh    N  -0.462
N2      -2.305449887   -1.740506215   -0.369944376 XXXX 1      n3mh    N  -0.462
H1      -2.570633810   -1.110523590    2.584231563 XXXX 1      h1n     H   0.351
H2      -2.937270130   -1.765917576    0.205937995 XXXX 1      h1n     H   0.351
C8      -3.648415348   -1.033648073    1.663980367 XXXX 1      c3a     C   0.095
C9      -4.010194123    0.258948456    1.325465570 XXXX 1      c3a     C  -0.127
C10     -5.876403548   -0.672706989    0.596555036 XXXX 1      c3a     C  -0.127
C11     -5.412266719   -2.056974779    0.154641851 XXXX 1      c3a     C  -0.127
C12     -4.261420122   -2.195414028    1.027174794 XXXX 1      c3a     C  -0.127
C13     -5.023054727    0.501739956    0.848359972 XXXX 1      c3a     C  -0.127
H3      -2.043522945   -3.686162837   -2.685406767 XXXX 1      h1      H   0.127
H4      -2.979125454    0.987946353   -2.504204387 XXXX 1      h1      H   0.127
H5      -5.309741343    0.137334559   -4.038278033 XXXX 1      h1      H   0.127
H6      -4.698086344   -2.314023396   -4.345391069 XXXX 1      h1      H   0.127
H7      -0.355787069    0.103073353   -2.596071719 XXXX 1      h1      H   0.127
H8      -3.970547012    1.067609909    1.911951627 XXXX 1      h1      H   0.127
H9      -6.723144780   -0.265549217    1.009238556 XXXX 1      h1      H   0.127
H10     -5.382441980   -1.451147505   -0.929168608 XXXX 1      h1      H   0.127
H11     -4.651014851   -3.308490330    2.176211051 XXXX 1      h1      H   0.127
H12     -4.948416006    1.600131035    0.757182299 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     539.8769
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.426352817   -2.488211749   -2.735532730 XXXX 1      c3a     C  -0.127
C2      -2.065203500   -1.695895834   -1.818566302 XXXX 1      c3a     C   0.095
C3      -2.824453265   -0.038631358   -2.729559928 XXXX 1      c3a     C  -0.127
C4      -3.950937300   -0.685478179   -3.485677301 XXXX 1      c3a     C  -0.127
C5      -3.652593061   -2.050775609   -3.625677529 XXXX 1      c3a     C  -0.127
C6      -1.726522131   -0.550821985   -2.513640414 XXXX 1      c3a     C  -0.127
O1      -1.244053507    0.436397720    0.252608952 XXXX 1      o1=     O  -0.500
C7      -1.833090800   -0.685878867    0.498101041 XXXX 1      c3"     C   0.532
N1      -2.228151176   -0.780012058    1.820610882 XXXX 1      n3mh    N  -0.462
N2      -2.146121346   -1.600449030   -0.434600101 XXXX 1      n3mh    N  -0.462
H1      -2.733556746   -0.916340224    2.975045951 XXXX 1      h1n     H   0.351
H2      -3.381191731   -1.730589041   -0.115167342 XXXX 1      h1n     H   0.351
C8      -3.807882463   -1.033348404    1.795371510 XXXX 1      c3a     C   0.095
C9      -3.831056907    0.343055863    1.233109889 XXXX 1      c3a     C  -0.127
C10     -5.929243152   -0.746356706    0.728394921 XXXX 1      c3a     C  -0.127
C11     -5.433658229   -2.044984482    0.244465460 XXXX 1      c3a     C  -0.127
C12     -4.392192276   -2.220805503    1.004381917 XXXX 1      c3a     C  -0.127
C13     -5.168174150    0.489792209    0.792179568 XXXX 1      c3a     C  -0.127
H3      -2.249484436   -3.629210505   -2.607690261 XXXX 1      h1      H   0.127
H4      -3.214371914    0.760770133   -1.895916356 XXXX 1      h1      H   0.127
H5      -4.367976465    0.541083939   -3.433018562 XXXX 1      h1      H   0.127
H6      -4.944953537   -2.758510407   -3.177780570 XXXX 1      h1      H   0.127
H7      -0.768814917   -0.278752656   -2.353305740 XXXX 1      h1      H   0.127
H8      -3.309397862    1.328394464    1.761228643 XXXX 1      h1      H   0.127
H9      -6.887780934   -0.483183029    1.294050117 XXXX 1      h1      H   0.127
H10     -5.184178517   -1.980982694   -0.773205644 XXXX 1      h1      H   0.127
H11     -4.551032671   -3.201725838    1.570791880 XXXX 1      h1      H   0.127
H12     -5.175744029    1.616604006    0.651348860 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     785.7817
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.476314762   -2.433038609   -2.922112001 XXXX 1      c3a     C  -0.127
C2      -1.967922556   -1.750526525   -1.963871407 XXXX 1      c3a     C   0.095
C3      -2.766745098    0.086064610   -2.715430478 XXXX 1      c3a     C  -0.127
C4      -3.941774104   -0.657807275   -3.419839257 XXXX 1      c3a     C  -0.127
C5      -3.619647784   -2.127606756   -3.583189584 XXXX 1      c3a     C  -0.127
C6      -1.779371584   -0.605381041   -2.365345338 XXXX 1      c3a     C  -0.127
O1      -1.235128812    0.330040045    0.147530768 XXXX 1      o1=     O  -0.500
C7      -1.767121400   -0.704286986    0.477600299 XXXX 1      c3"     C   0.532
N1      -2.322849443   -0.750214166    1.854799595 XXXX 1      n3mh    N  -0.462
N2      -2.047424552   -1.488060539   -0.483218336 XXXX 1      n3mh    N  -0.462
H1      -2.631001929   -0.970655420    2.920061133 XXXX 1      h1n     H   0.351
H2      -2.980783998   -1.731628248   -0.853143847 XXXX 1      h1n     H   0.351
C8      -3.882512154   -1.008254448    1.855998850 XXXX 1      c3a     C   0.095
C9      -3.741480237    0.392362838    1.172541624 XXXX 1      c3a     C  -0.127
C10     -5.996325730   -0.796044132    0.836954802 XXXX 1      c3a     C  -0.127
C11     -5.496285273   -1.967736942    0.342936683 XXXX 1      c3a     C  -0.127
C12     -4.503490172   -2.202779726    1.079945655 XXXX 1      c3a     C  -0.127
C13     -5.285557687    0.473429753    0.725856305 XXXX 1      c3a     C  -0.127
H3      -2.580411270   -3.406894580   -2.526642223 XXXX 1      h1      H   0.127
H4      -3.304218653    0.483844330   -1.539519769 XXXX 1      h1      H   0.127
H5      -3.523528507    0.347180526   -3.020760142 XXXX 1      h1      H   0.127
H6      -4.326961462   -2.802161407   -2.502015534 XXXX 1      h1      H   0.127
H7      -0.742219054   -0.343322853   -1.899395353 XXXX 1      h1      H   0.127
H8      -2.695383020    1.473596758    1.554328279 XXXX 1      h1      H   0.127
H9      -7.158750331   -0.809217725    1.465562148 XXXX 1      h1      H   0.127
H10     -5.017542798   -2.555429814   -0.741568806 XXXX 1      h1      H   0.127
H11     -4.097041908   -3.472729216    0.768857228 XXXX 1      h1      H   0.127
H12     -5.724926533    1.495451225    0.533990858 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     816.3618
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.534077329   -2.476331368   -3.129753689 XXXX 1      c3a     C  -0.127
C2      -1.810733577   -1.816445444   -2.004950320 XXXX 1      c3a     C   0.095
C3      -2.816945024    0.214827169   -2.702657769 XXXX 1      c3a     C  -0.127
C4      -3.874553864   -0.631951249   -3.338201750 XXXX 1      c3a     C  -0.127
C5      -3.657791583   -2.161498226   -3.476371782 XXXX 1      c3a     C  -0.127
C6      -1.708941957   -0.598161433   -2.241352044 XXXX 1      c3a     C  -0.127
O1      -1.206336846    0.232127054    0.053522473 XXXX 1      o1=     O  -0.500
C7      -1.705495179   -0.683538309    0.504134771 XXXX 1      c3"     C   0.532
N1      -2.453204025   -0.756585758    1.895772728 XXXX 1      n3mh    N  -0.462
N2      -1.982753770   -1.480608401   -0.572786298 XXXX 1      n3mh    N  -0.462
H1      -2.003325020   -1.344788363    2.728939942 XXXX 1      h1n     H   0.351
H2      -2.658063618   -1.692646620   -1.287167015 XXXX 1      h1n     H   0.351
C8      -3.848205349   -0.937544491    1.822674393 XXXX 1      c3a     C   0.095
C9      -3.804483546    0.425917550    1.138457746 XXXX 1      c3a     C  -0.127
C10     -6.118589559   -0.794704543    0.933419522 XXXX 1      c3a     C  -0.127
C11     -5.592968635   -1.906480540    0.389808467 XXXX 1      c3a     C  -0.127
C12     -4.497750171   -2.186802867    1.194895008 XXXX 1      c3a     C  -0.127
C13     -5.328119846    0.461338851    0.686276343 XXXX 1      c3a     C  -0.127
H3      -2.615966920   -3.556393934   -2.473155778 XXXX 1      h1      H   0.127
H4      -3.161911986    0.302797219   -1.375185046 XXXX 1      h1      H   0.127
H5      -3.547276973    0.439490233   -3.270017831 XXXX 1      h1      H   0.127
H6      -3.738828015   -2.363681021   -2.520272509 XXXX 1      h1      H   0.127
H7      -0.576300697   -0.148431469   -1.564952041 XXXX 1      h1      H   0.127
H8      -2.827131543    1.080235784    1.113545625 XXXX 1      h1      H   0.127
H9      -7.042372187   -1.091385553    1.322399743 XXXX 1      h1      H   0.127
H10     -5.203314098   -2.819191887   -0.399165198 XXXX 1      h1      H   0.127
H11     -3.839992621   -3.300856043    0.566002205 XXXX 1      h1      H   0.127
H12     -6.229454288    1.236892792    0.455576645 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     614.8096
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.469438001   -2.602728751   -3.250577079 XXXX 1      c3a     C  -0.127
C2      -1.617626469   -1.916910771   -2.020362534 XXXX 1      c3a     C   0.095
C3      -2.855731397    0.256140057   -2.624456716 XXXX 1      c3a     C  -0.127
C4      -3.775813229   -0.612727468   -3.259862135 XXXX 1      c3a     C  -0.127
C5      -3.781803288   -2.061680728   -3.398486050 XXXX 1      c3a     C  -0.127
C6      -1.566812859   -0.460267412   -2.183127337 XXXX 1      c3a     C  -0.127
O1      -1.139964641    0.196421583    0.007846478 XXXX 1      o1=     O  -0.500
C7      -1.709037018   -0.699267661    0.517677187 XXXX 1      c3"     C   0.532
N1      -2.517579088   -0.836327493    1.923831518 XXXX 1      n3mh    N  -0.462
N2      -1.925673146   -1.589261500   -0.660225297 XXXX 1      n3mh    N  -0.462
H1      -1.641949824   -1.549141779    2.563845331 XXXX 1      h1n     H   0.351
H2      -2.914407436   -1.514059863   -1.197093503 XXXX 1      h1n     H   0.351
C8      -3.759888944   -0.833831983    1.709616473 XXXX 1      c3a     C   0.095
C9      -4.035418900    0.394808180    1.116401936 XXXX 1      c3a     C  -0.127
C10     -6.217660328   -0.749403608    0.993780759 XXXX 1      c3a     C  -0.127
C11     -5.642470585   -1.899891552    0.448374151 XXXX 1      c3a     C  -0.127
C12     -4.442688554   -2.171646064    1.313822838 XXXX 1      c3a     C  -0.127
C13     -5.361592792    0.437252722    0.677067244 XXXX 1      c3a     C  -0.127
H3      -2.268453756   -3.819695105   -2.712934027 XXXX 1      h1      H   0.127
H4      -3.035067482    0.350153866   -1.660582846 XXXX 1      h1      H   0.127
H5      -4.202295876    0.663079410   -4.053521523 XXXX 1      h1      H   0.127
H6      -4.060091597   -1.877554557   -2.156703455 XXXX 1      h1      H   0.127
H7      -0.709659142   -0.020234937   -1.956699928 XXXX 1      h1      H   0.127
H8      -3.294530866    0.944836855    0.577994622 XXXX 1      h1      H   0.127
H9      -7.243226449   -1.188042814    1.172075688 XXXX 1      h1      H   0.127
H10     -5.856953664   -2.767444168   -0.009236701 XXXX 1      h1      H   0.127
H11     -3.617887145   -2.309217846    0.694092027 XXXX 1      h1      H   0.127
H12     -6.298437080    0.973816934    0.445669979 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     630.4776
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.539813073   -2.555065340   -3.177618767 XXXX 1      c3a     C  -0.127
C2      -1.441997071   -1.821131689   -2.060888211 XXXX 1      c3a     C   0.095
C3      -2.845328368    0.191642101   -2.547601829 XXXX 1      c3a     C  -0.127
C4      -3.796510362   -0.413865525   -3.270905859 XXXX 1      c3a     C  -0.127
C5      -3.798871963   -2.119915118   -3.490378378 XXXX 1      c3a     C  -0.127
C6      -1.534084112   -0.548534721   -2.239999268 XXXX 1      c3a     C  -0.127
O1      -1.206160346    0.212258063    0.027682133 XXXX 1      o1=     O  -0.500
C7      -1.731706444   -0.698247468    0.467229340 XXXX 1      c3"     C   0.532
N1      -2.488567920   -0.816261688    1.878161440 XXXX 1      n3mh    N  -0.462
N2      -1.919197697   -1.665139364   -0.641675808 XXXX 1      n3mh    N  -0.462
H1      -2.062241479   -1.486431354    2.424340165 XXXX 1      h1n     H   0.351
H2      -2.986481144   -1.608878969   -0.983859615 XXXX 1      h1n     H   0.351
C8      -3.633207283   -0.779933663    1.745497312 XXXX 1      c3a     C   0.095
C9      -4.105626029    0.277190537    1.059770600 XXXX 1      c3a     C  -0.127
C10     -6.251787183   -0.808001606    1.028102173 XXXX 1      c3a     C  -0.127
C11     -5.779570627   -1.955903767    0.573382965 XXXX 1      c3a     C  -0.127
C12     -4.381945371   -1.999759058    1.369736942 XXXX 1      c3a     C  -0.127
C13     -5.329897372    0.315930347    0.606200975 XXXX 1      c3a     C  -0.127
H3      -2.251157708   -3.598342092   -2.682115906 XXXX 1      h1      H   0.127
H4      -2.873338757    0.137208518   -1.136106423 XXXX 1      h1      H   0.127
H5      -4.382911222    0.285594132   -3.679272047 XXXX 1      h1      H   0.127
H6      -3.972938331   -1.851973806   -2.240213622 XXXX 1      h1      H   0.127
H7      -0.524683639   -0.099682675   -1.780212827 XXXX 1      h1      H   0.127
H8      -3.197981383    0.644974374    0.553219259 XXXX 1      h1      H   0.127
H9      -7.343812612   -0.611280827    0.813627769 XXXX 1      h1      H   0.127
H10     -6.231337197   -2.460859643   -0.582503895 XXXX 1      h1      H   0.127
H11     -3.450821908   -2.358900210    0.657222374 XXXX 1      h1      H   0.127
H12     -6.089799570    1.364937621    0.134784045 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     696.4704
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.560993321   -2.424474620   -2.979981255 XXXX 1      c3a     C  -0.127
C2      -1.392200367   -1.752418616   -2.134417808 XXXX 1      c3a     C   0.095
C3      -2.761715278    0.085689835   -2.400347313 XXXX 1      c3a     C  -0.127
C4      -3.812879727   -0.342217291   -3.335903798 XXXX 1      c3a     C  -0.127
C5      -3.770630291   -2.074391418   -3.573761648 XXXX 1      c3a     C  -0.127
C6      -1.533698834   -0.610516393   -2.386805474 XXXX 1      c3a     C  -0.127
O1      -1.288029876    0.282727842    0.088878638 XXXX 1      o1=     O  -0.500
C7      -1.766964178   -0.750646995    0.396251218 XXXX 1      c3"     C   0.532
N1      -2.320176069   -0.760493596    1.784976139 XXXX 1      n3mh    N  -0.462
N2      -1.928786108   -1.748619460   -0.569409205 XXXX 1      n3mh    N  -0.462
H1      -2.457670366   -1.580919516    2.567066007 XXXX 1      h1n     H   0.351
H2      -2.818854205   -1.910451919   -0.721591441 XXXX 1      h1n     H   0.351
C8      -3.637594330   -0.770696332    1.806988192 XXXX 1      c3a     C   0.095
C9      -4.065893442    0.151518336    0.999738414 XXXX 1      c3a     C  -0.127
C10     -6.295197549   -0.832177465    1.031600388 XXXX 1      c3a     C  -0.127
C11     -5.889751679   -2.065903005    0.715733532 XXXX 1      c3a     C  -0.127
C12     -4.319282567   -1.807987748    1.337833249 XXXX 1      c3a     C  -0.127
C13     -5.368604858    0.187369864    0.501780192 XXXX 1      c3a     C  -0.127
H3      -2.457746378   -3.374679327   -2.688659620 XXXX 1      h1      H   0.127
H4      -3.034399717    0.084287688   -1.173232053 XXXX 1      h1      H   0.127
H5      -5.061127243    0.256299464   -3.144087319 XXXX 1      h1      H   0.127
H6      -3.878541592   -2.178496352   -2.603384981 XXXX 1      h1      H   0.127
H7      -0.415516208   -0.209656672   -1.611406338 XXXX 1      h1      H   0.127
H8      -3.267265258    0.754894258    0.701075122 XXXX 1      h1      H   0.127
H9      -7.199258525    0.085652004    0.419342994 XXXX 1      h1      H   0.127
H10     -6.185067271   -1.905412477   -0.823220840 XXXX 1      h1      H   0.127
H11     -3.923235717   -2.822706997    0.966737551 XXXX 1      h1      H   0.127
H12     -5.515763290    1.511511487   -0.071597085 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     723.5861
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.503279416   -2.292933769   -2.780309875 XXXX 1      c3a     C  -0.127
C2      -1.469182130   -1.839443863   -2.170483519 XXXX 1      c3a     C   0.095
C3      -2.694838918   -0.026023681   -2.251688048 XXXX 1      c3a     C  -0.127
C4      -3.844186646   -0.414146108   -3.391350357 XXXX 1      c3a     C  -0.127
C5      -3.710525211   -1.829881391   -3.612512824 XXXX 1      c3a     C  -0.127
C6      -1.470029138   -0.489792248   -2.567917131 XXXX 1      c3a     C  -0.127
O1      -1.345264736    0.373014655    0.155363294 XXXX 1      o1=     O  -0.500
C7      -1.795716583   -0.816935220    0.357803027 XXXX 1      c3"     C   0.532
N1      -2.109631627   -0.764961050    1.715195856 XXXX 1      n3mh    N  -0.462
N2      -1.897304313   -1.856715902   -0.496050400 XXXX 1      n3mh    N  -0.462
H1      -2.562841201   -1.445304029    2.379558225 XXXX 1      h1n     H   0.351
H2      -2.958335893   -2.348283877   -0.493535857 XXXX 1      h1n     H   0.351
C8      -3.667386518   -0.773817330    1.830784229 XXXX 1      c3a     C   0.095
C9      -4.054041442    0.075962757    0.938739333 XXXX 1      c3a     C  -0.127
C10     -6.378712371   -0.745342319    0.989116183 XXXX 1      c3a     C  -0.127
C11     -5.894453628   -2.135508522    0.829036286 XXXX 1      c3a     C  -0.127
C12     -4.372554428   -1.744646488    1.265438216 XXXX 1      c3a     C  -0.127
C13     -5.424272674    0.109396872    0.396902264 XXXX 1      c3a     C  -0.127
H3      -2.629474569   -3.602566787   -2.683677012 XXXX 1      h1      H   0.127
H4      -3.487438701    0.338686804   -1.654196168 XXXX 1      h1      H   0.127
H5      -5.175225225    0.050086535   -2.922507288 XXXX 1      h1      H   0.127
H6      -4.306291251   -2.675542184   -2.570070278 XXXX 1      h1      H   0.127
H7      -0.711070881   -0.304838895   -1.924795584 XXXX 1      h1      H   0.127
H8      -3.510256200    1.317820710    0.728988512 XXXX 1      h1      H   0.127
H9      -6.928125630    0.205951937    0.301059834 XXXX 1      h1      H   0.127
H10     -5.877625911   -1.580705082   -0.139635013 XXXX 1      h1      H   0.127
H11     -4.291241409   -3.110842659    1.437028235 XXXX 1      h1      H   0.127
H12     -4.994707947    0.999052415   -0.016575058 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     731.8682
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.543816425   -2.277144577   -2.676207006 XXXX 1      c3a     C  -0.127
C2      -1.545534314   -1.876372073   -2.116287732 XXXX 1      c3a     C   0.095
C3      -2.755023980   -0.107439324   -2.219424132 XXXX 1      c3a     C  -0.127
C4      -3.855604333   -0.472146666   -3.362678614 XXXX 1      c3a     C  -0.127
C5      -3.622261212   -1.619038836   -3.549480947 XXXX 1      c3a     C  -0.127
C6      -1.393360216   -0.391711782   -2.745432035 XXXX 1      c3a     C  -0.127
O1      -1.402756106    0.428195989    0.196607107 XXXX 1      o1=     O  -0.500
C7      -1.776765345   -0.801479424    0.362904816 XXXX 1      c3"     C   0.532
N1      -1.959632207   -0.815321086    1.661625669 XXXX 1      n3mh    N  -0.462
N2      -1.877441317   -1.989208396   -0.463465195 XXXX 1      n3mh    N  -0.462
H1      -2.309778876   -1.495004679    2.236926315 XXXX 1      h1n     H   0.351
H2      -2.613784475   -2.628244501   -0.256979298 XXXX 1      h1n     H   0.351
C8      -3.636264448   -0.782468022    1.809740907 XXXX 1      c3a     C   0.095
C9      -4.096153836    0.110350228    0.858029556 XXXX 1      c3a     C  -0.127
C10     -6.467454916   -0.635628386    0.923533812 XXXX 1      c3a     C  -0.127
C11     -5.827564718   -2.088094074    0.981236284 XXXX 1      c3a     C  -0.127
C12     -4.512475060   -1.871574149    1.219189433 XXXX 1      c3a     C  -0.127
C13     -5.418099472    0.065847875    0.340975369 XXXX 1      c3a     C  -0.127
H3      -2.715092924   -3.434276890   -2.667866680 XXXX 1      h1      H   0.127
H4      -3.756422052    0.793769261   -1.773630151 XXXX 1      h1      H   0.127
H5      -4.605515734   -0.464310953   -2.921120118 XXXX 1      h1      H   0.127
H6      -4.634774497   -2.680842698   -3.173850176 XXXX 1      h1      H   0.127
H7      -0.531300914   -0.021206670   -2.020255864 XXXX 1      h1      H   0.127
H8      -3.789227824    1.394817411    0.873134388 XXXX 1      h1      H   0.127
H9      -6.959290803   -0.098860178    0.320675285 XXXX 1      h1      H   0.127
H10     -5.609723670   -1.877228502   -0.074123316 XXXX 1      h1      H   0.127
H11     -4.410818413   -2.852897116    1.931206715 XXXX 1      h1      H   0.127
H12     -4.904724589    0.773068251   -0.306663650 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     735.9671
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.717031549   -2.351438915   -2.697030343 XXXX 1      c3a     C  -0.127
C2      -1.545659059   -1.784529767   -1.989474174 XXXX 1      c3a     C   0.095
C3      -2.914574075   -0.100843439   -2.268831503 XXXX 1      c3a     C  -0.127
C4      -3.743055789   -0.412969548   -3.263440136 XXXX 1      c3a     C  -0.127
C5      -3.515536273   -1.651362921   -3.455175329 XXXX 1      c3a     C  -0.127
C6      -1.345855329   -0.369357041   -2.829364637 XXXX 1      c3a     C  -0.127
O1      -1.463629520    0.441697122    0.198176871 XXXX 1      o1=     O  -0.500
C7      -1.704115170   -0.732041446    0.375745038 XXXX 1      c3"     C   0.532
N1      -1.902358210   -0.898364947    1.635586048 XXXX 1      n3mh    N  -0.462
N2      -1.832942051   -2.078675198   -0.469357279 XXXX 1      n3mh    N  -0.462
H1      -1.865415333   -1.879671475    2.328094101 XXXX 1      h1n     H   0.351
H2      -2.186447839   -2.963082809    0.011945066 XXXX 1      h1n     H   0.351
C8      -3.592042884   -0.816795349    1.704572966 XXXX 1      c3a     C   0.095
C9      -4.168192569    0.202458499    0.807700760 XXXX 1      c3a     C  -0.127
C10     -6.489706950   -0.598311461    0.873202483 XXXX 1      c3a     C  -0.127
C11     -5.811915537   -1.941286640    1.132282880 XXXX 1      c3a     C  -0.127
C12     -4.577247555   -2.066457007    1.275322017 XXXX 1      c3a     C  -0.127
C13     -5.369174602    0.056457553    0.301895472 XXXX 1      c3a     C  -0.127
H3      -2.831771134   -3.337493668   -2.568330922 XXXX 1      h1      H   0.127
H4      -3.316314509    1.052640391   -2.014609712 XXXX 1      h1      H   0.127
H5      -5.253598736   -0.636453120   -2.510970897 XXXX 1      h1      H   0.127
H6      -4.415610334   -1.981468281   -4.237648316 XXXX 1      h1      H   0.127
H7      -0.251749321    0.376494521   -2.152580283 XXXX 1      h1      H   0.127
H8      -3.909608596    1.075152059    1.039710699 XXXX 1      h1      H   0.127
H9      -7.612562001   -0.279777571    0.025023907 XXXX 1      h1      H   0.127
H10     -5.447796443   -2.470687590   -0.468330066 XXXX 1      h1      H   0.127
H11     -4.367461574   -2.412821565    2.290966219 XXXX 1      h1      H   0.127
H12     -5.309042905    0.898946468   -0.840851920 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     604.4650
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.817386188   -2.454756112   -2.695721313 XXXX 1      c3a     C  -0.127
C2      -1.579883318   -1.653602366   -1.899839854 XXXX 1      c3a     C   0.095
C3      -2.960163370    0.022932974   -2.330261406 XXXX 1      c3a     C  -0.127
C4      -3.785308813   -0.330101087   -3.102839746 XXXX 1      c3a     C  -0.127
C5      -3.463900284   -1.749438998   -3.462416269 XXXX 1      c3a     C  -0.127
C6      -1.364529833   -0.390760859   -2.750900839 XXXX 1      c3a     C  -0.127
O1      -1.517625243    0.445291330    0.159090826 XXXX 1      o1=     O  -0.500
C7      -1.613776099   -0.704757204    0.378012273 XXXX 1      c3"     C   0.532
N1      -1.937250043   -1.043504878    1.676110062 XXXX 1      n3mh    N  -0.462
N2      -1.747999787   -2.088549864   -0.486116443 XXXX 1      n3mh    N  -0.462
H1      -1.358219767   -1.786395428    2.044449788 XXXX 1      h1n     H   0.351
H2      -1.739237393   -3.088338895    0.116104545 XXXX 1      h1n     H   0.351
C8      -3.576989942   -0.896978995    1.516770093 XXXX 1      c3a     C   0.095
C9      -4.207369244    0.241200541    0.813935732 XXXX 1      c3a     C  -0.127
C10     -6.490657889   -0.596535809    0.778908722 XXXX 1      c3a     C  -0.127
C11     -5.883666433   -1.790674364    1.136876760 XXXX 1      c3a     C  -0.127
C12     -4.483682977   -2.199469467    1.428469340 XXXX 1      c3a     C  -0.127
C13     -5.369248373    0.106145749    0.196906738 XXXX 1      c3a     C  -0.127
H3      -3.073320499   -3.752843555   -2.420650961 XXXX 1      h1      H   0.127
H4      -2.624960886    1.050262632   -2.274386333 XXXX 1      h1      H   0.127
H5      -4.754892477   -0.440690661   -2.791094425 XXXX 1      h1      H   0.127
H6      -3.841776648   -1.366495557   -4.972458678 XXXX 1      h1      H   0.127
H7      -0.541402377    0.429685471   -2.595021215 XXXX 1      h1      H   0.127
H8      -3.701585510    1.334118539    1.209857372 XXXX 1      h1      H   0.127
H9      -7.750268078   -0.686274330    0.138551777 XXXX 1      h1      H   0.127
H10     -5.758957489   -2.667345088    0.467721339 XXXX 1      h1      H   0.127
H11     -4.301309011   -2.248630706    2.620169536 XXXX 1      h1      H   0.127
H12     -5.938977531    0.739828302   -0.833194536 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     480.6109
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.744234507   -2.566711651   -2.643741073 XXXX 1      c3a     C  -0.127
C2      -1.668315250   -1.708770910   -1.982921407 XXXX 1      c3a     C   0.095
C3      -2.807948150    0.149367887   -2.347660366 XXXX 1      c3a     C  -0.127
C4      -3.825636885   -0.355856851   -3.030981171 XXXX 1      c3a     C  -0.127
C5      -3.474991047   -1.658083791   -3.589899832 XXXX 1      c3a     C  -0.127
C6      -1.477116771   -0.460496526   -2.705679484 XXXX 1      c3a     C  -0.127
O1      -1.548170773    0.471941887    0.099826084 XXXX 1      o1=     O  -0.500
C7      -1.672280869   -0.707310305    0.440562114 XXXX 1      c3"     C   0.532
N1      -1.988019873   -1.132612190    1.803244915 XXXX 1      n3mh    N  -0.462
N2      -1.660046203   -2.057812669   -0.508836220 XXXX 1      n3mh    N  -0.462
H1      -1.362000894   -1.889853053    1.709462786 XXXX 1      h1n     H   0.351
H2      -1.494154237   -2.906868268   -0.167445272 XXXX 1      h1n     H   0.351
C8      -3.569700119   -0.915130229    1.437144511 XXXX 1      c3a     C   0.095
C9      -4.111648358    0.254560175    0.933313286 XXXX 1      c3a     C  -0.127
C10     -6.487826714   -0.619726384    0.700222073 XXXX 1      c3a     C  -0.127
C11     -5.925381022   -1.707603903    1.148162721 XXXX 1      c3a     C  -0.127
C12     -4.466012733   -2.136608689    1.476636008 XXXX 1      c3a     C  -0.127
C13     -5.423824126    0.044038106    0.047824094 XXXX 1      c3a     C  -0.127
H3      -2.951146592   -3.685538596   -2.369334637 XXXX 1      h1      H   0.127
H4      -2.680335312    1.432282494   -2.401933821 XXXX 1      h1      H   0.127
H5      -4.901927458   -0.177739595   -2.913530067 XXXX 1      h1      H   0.127
H6      -3.494600473   -1.525519967   -4.867491235 XXXX 1      h1      H   0.127
H7      -0.650582821    0.558348861   -2.560673167 XXXX 1      h1      H   0.127
H8      -3.298223374    1.623471945    1.179427985 XXXX 1      h1      H   0.127
H9      -7.488566512   -1.067908441    0.780231262 XXXX 1      h1      H   0.127
H10     -6.170047064   -2.698778674    0.943163379 XXXX 1      h1      H   0.127
H11     -4.135232530   -2.279865826    2.807505733 XXXX 1      h1      H   0.127
H12     -6.094584275    0.422102962   -0.451017909 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     748.8714
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.612677935   -2.570454582   -2.665333160 XXXX 1      c3a     C  -0.127
C2      -1.760295739   -1.923630549   -2.168313584 XXXX 1      c3a     C   0.095
C3      -2.630589129    0.267388651   -2.386731319 XXXX 1      c3a     C  -0.127
C4      -3.814806927   -0.434802139   -2.985688196 XXXX 1      c3a     C  -0.127
C5      -3.456202448   -1.502121728   -3.688114277 XXXX 1      c3a     C  -0.127
C6      -1.585918573   -0.530282545   -2.735952232 XXXX 1      c3a     C  -0.127
O1      -1.564722726    0.486115585    0.051678061 XXXX 1      o1=     O  -0.500
C7      -1.844428038   -0.705516399    0.528122470 XXXX 1      c3"     C   0.532
N1      -2.043489091   -1.141172675    1.951895552 XXXX 1      n3mh    N  -0.462
N2      -1.591965436   -1.956734288   -0.550566580 XXXX 1      n3mh    N  -0.462
H1      -1.857786456   -2.327116871    1.640500590 XXXX 1      h1n     H   0.351
H2      -1.437833389   -3.046416065   -0.421457331 XXXX 1      h1n     H   0.351
C8      -3.545085228   -0.877620957    1.514399469 XXXX 1      c3a     C   0.095
C9      -3.970285180    0.301838279    1.083036371 XXXX 1      c3a     C  -0.127
C10     -6.466364078   -0.674849434    0.681365754 XXXX 1      c3a     C  -0.127
C11     -5.884950938   -1.717261153    1.210868036 XXXX 1      c3a     C  -0.127
C12     -4.549187731   -1.904534491    1.410249759 XXXX 1      c3a     C  -0.127
C13     -5.391099886   -0.153038950   -0.018900564 XXXX 1      c3a     C  -0.127
H3      -2.555807970   -3.530146114   -2.357630808 XXXX 1      h1      H   0.127
H4      -3.331797348    1.657850803   -2.381884267 XXXX 1      h1      H   0.127
H5      -5.322365960    0.031967399   -2.878913440 XXXX 1      h1      H   0.127
H6      -3.674880373   -2.200272292   -4.479677172 XXXX 1      h1      H   0.127
H7      -0.631052134    0.473914592   -2.087252430 XXXX 1      h1      H   0.127
H8      -3.207710369    1.230365152    0.932909434 XXXX 1      h1      H   0.127
H9      -7.454849659   -1.112191648    1.410536109 XXXX 1      h1      H   0.127
H10     -6.589830144   -2.716121310    0.873941527 XXXX 1      h1      H   0.127
H11     -4.021831865   -2.404526812    2.571423576 XXXX 1      h1      H   0.127
H12     -6.252513329    0.671755493   -0.616685222 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     641.2204
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.630384834   -2.554706174   -2.835892494 XXXX 1      c3a     C  -0.127
C2      -1.725696775   -1.982511295   -2.221638244 XXXX 1      c3a     C   0.095
C3      -2.587196306    0.434071132   -2.463833162 XXXX 1      c3a     C  -0.127
C4      -3.859546233   -0.450465380   -2.915008560 XXXX 1      c3a     C  -0.127
C5      -3.397523184   -1.499798033   -3.731976436 XXXX 1      c3a     C  -0.127
C6      -1.598448504   -0.561738414   -2.696510197 XXXX 1      c3a     C  -0.127
O1      -1.591061111    0.447272979    0.038529837 XXXX 1      o1=     O  -0.500
C7      -1.903451865   -0.741298956    0.529530880 XXXX 1      c3"     C   0.532
N1      -2.151269651   -1.170722659    1.986704352 XXXX 1      n3mh    N  -0.462
N2      -1.534667012   -1.825284625   -0.578708294 XXXX 1      n3mh    N  -0.462
H1      -2.437973805   -2.186045105    1.990050300 XXXX 1      h1n     H   0.351
H2      -1.426534446   -2.815113743   -0.525150264 XXXX 1      h1n     H   0.351
C8      -3.519847840   -0.873852976    1.628930172 XXXX 1      c3a     C   0.095
C9      -4.027538703    0.320069879    1.099131816 XXXX 1      c3a     C  -0.127
C10     -6.476116099   -0.733293038    0.665367702 XXXX 1      c3a     C  -0.127
C11     -5.860604592   -1.801092188    1.278892099 XXXX 1      c3a     C  -0.127
C12     -4.549118418   -1.684372522    1.424847535 XXXX 1      c3a     C  -0.127
C13     -5.243436388   -0.228838252    0.034293355 XXXX 1      c3a     C  -0.127
H3      -2.369953492   -3.733297513   -2.412227659 XXXX 1      h1      H   0.127
H4      -3.366925705    1.136378888   -2.290002587 XXXX 1      h1      H   0.127
H5      -4.765494810    0.032026965   -2.961908916 XXXX 1      h1      H   0.127
H6      -4.061529515   -2.703174609   -4.153191267 XXXX 1      h1      H   0.127
H7      -0.996002155   -0.284207073   -1.984057368 XXXX 1      h1      H   0.127
H8      -3.279244197    0.808615323    0.569653387 XXXX 1      h1      H   0.127
H9      -7.144072809   -0.822121650    1.692142178 XXXX 1      h1      H   0.127
H10     -6.773935298   -2.545638462    1.065352962 XXXX 1      h1      H   0.127
H11     -4.237274417   -2.604545862    1.833806002 XXXX 1      h1      H   0.127
H12     -5.944385079    0.847598986   -0.706677402 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     590.2026
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.728687167   -2.580244297   -3.067056573 XXXX 1      c3a     C  -0.127
C2      -1.607452641   -1.871639206   -2.169760171 XXXX 1      c3a     C   0.095
C3      -2.618922595    0.508896692   -2.606953325 XXXX 1      c3a     C  -0.127
C4      -3.800007639   -0.445110044   -2.841132775 XXXX 1      c3a     C  -0.127
C5      -3.367664595   -1.651913991   -3.746218363 XXXX 1      c3a     C  -0.127
C6      -1.598107442   -0.599183366   -2.633967295 XXXX 1      c3a     C  -0.127
O1      -1.614548735    0.358099064    0.066421369 XXXX 1      o1=     O  -0.500
C7      -1.832515329   -0.795223779    0.443405706 XXXX 1      c3"     C   0.532
N1      -2.299329443   -1.194007971    1.919029355 XXXX 1      n3mh    N  -0.462
N2      -1.513837091   -1.701988324   -0.585489501 XXXX 1      n3mh    N  -0.462
H1      -2.877044499   -1.869379323    2.533916854 XXXX 1      h1n     H   0.351
H2      -1.400382595   -2.671139657   -0.363727358 XXXX 1      h1n     H   0.351
C8      -3.511706599   -0.823391709    1.762039365 XXXX 1      c3a     C   0.095
C9      -4.201392756    0.265942865    1.035728255 XXXX 1      c3a     C  -0.127
C10     -6.463420529   -0.790802855    0.659936649 XXXX 1      c3a     C  -0.127
C11     -5.891388651   -1.881444483    1.314475937 XXXX 1      c3a     C  -0.127
C12     -4.502659795   -1.598916583    1.525041288 XXXX 1      c3a     C  -0.127
C13     -5.103812040   -0.148558443    0.121444474 XXXX 1      c3a     C  -0.127
H3      -2.517228790   -3.635417191   -2.823507279 XXXX 1      h1      H   0.127
H4      -3.436276674    0.947838118   -1.822016989 XXXX 1      h1      H   0.127
H5      -4.693540777    0.334525687   -3.181031804 XXXX 1      h1      H   0.127
H6      -4.364478068   -2.536614510   -3.796037075 XXXX 1      h1      H   0.127
H7      -0.702813902   -0.682903566   -1.815985408 XXXX 1      h1      H   0.127
H8      -3.499473217    1.040384104    0.235115832 XXXX 1      h1      H   0.127
H9      -6.739143286   -0.258576838    1.648630333 XXXX 1      h1      H   0.127
H10     -6.643378344   -2.528737083    1.528393759 XXXX 1      h1      H   0.127
H11     -4.440856319   -2.912764521    1.070238234 XXXX 1      h1      H   0.127
H12     -5.149267255    0.569618476   -0.514372370 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     770.9934
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.704767882   -2.592374121   -3.190430736 XXXX 1      c3a     C  -0.127
C2      -1.572442995   -1.764393274   -2.124582581 XXXX 1      c3a     C   0.095
C3      -2.662422453    0.475410483   -2.747149287 XXXX 1      c3a     C  -0.127
C4      -3.678335147   -0.437898829   -2.835849040 XXXX 1      c3a     C  -0.127
C5      -3.456632769   -1.794293802   -3.740330566 XXXX 1      c3a     C  -0.127
C6      -1.560442421   -0.569681125   -2.550768606 XXXX 1      c3a     C  -0.127
O1      -1.632626887    0.259629724    0.118533174 XXXX 1      o1=     O  -0.500
C7      -1.729425881   -0.853383835    0.345568638 XXXX 1      c3"     C   0.532
N1      -2.414689414   -1.201946169    1.804696962 XXXX 1      n3mh    N  -0.462
N2      -1.530235492   -1.654450196   -0.561101810 XXXX 1      n3mh    N  -0.462
H1      -2.986271820   -1.614406675    2.786203726 XXXX 1      h1n     H   0.351
H2      -1.369387545   -2.640637706   -0.123026259 XXXX 1      h1n     H   0.351
C8      -3.576023917   -0.689592448    1.866039234 XXXX 1      c3a     C   0.095
C9      -4.275734913    0.237474218    0.982134831 XXXX 1      c3a     C  -0.127
C10     -6.375925724   -0.811751851    0.663288798 XXXX 1      c3a     C  -0.127
C11     -5.907137341   -1.911312830    1.333043140 XXXX 1      c3a     C  -0.127
C12     -4.508082473   -1.733132149    1.667630195 XXXX 1      c3a     C  -0.127
C13     -5.093778409   -0.057073301    0.186171299 XXXX 1      c3a     C  -0.127
H3      -2.869817958   -3.666602197   -3.418814198 XXXX 1      h1      H   0.127
H4      -3.303238234    1.038454879   -1.437134747 XXXX 1      h1      H   0.127
H5      -4.799588635    0.515177932   -3.336023915 XXXX 1      h1      H   0.127
H6      -4.476965016   -1.979251032   -3.654780737 XXXX 1      h1      H   0.127
H7      -0.118626386   -0.261076593   -2.198824653 XXXX 1      h1      H   0.127
H8      -3.953058071    1.268218079    0.510664327 XXXX 1      h1      H   0.127
H9      -6.475774869    0.313209466    1.367623008 XXXX 1      h1      H   0.127
H10     -6.534005459   -2.825130149    2.108473841 XXXX 1      h1      H   0.127
H11     -4.363347849   -2.759244674    0.675729352 XXXX 1      h1      H   0.127
H12     -4.604314228    0.498269542   -0.846309188 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     555.9401
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.523256629   -2.598771177   -3.167653062 XXXX 1      c3a     C  -0.127
C2      -1.647995998   -1.765852624   -2.119017360 XXXX 1      c3a     C   0.095
C3      -2.668009942    0.403803296   -2.793990044 XXXX 1      c3a     C  -0.127
C4      -3.626074365   -0.444004739   -2.942608912 XXXX 1      c3a     C  -0.127
C5      -3.637398179   -1.784004709   -3.701478576 XXXX 1      c3a     C  -0.127
C6      -1.446278881   -0.405803083   -2.489838365 XXXX 1      c3a     C  -0.127
O1      -1.635415229    0.218532468    0.164925657 XXXX 1      o1=     O  -0.500
C7      -1.698315828   -0.908590871    0.362304685 XXXX 1      c3"     C   0.532
N1      -2.472525289   -1.187012758    1.679794467 XXXX 1      n3mh    N  -0.462
N2      -1.537360660   -1.736407532   -0.583958053 XXXX 1      n3mh    N  -0.462
H1      -2.565114863   -1.545089768    2.497008194 XXXX 1      h1n     H   0.351
H2      -1.389869764   -2.474086153   -0.068064384 XXXX 1      h1n     H   0.351
C8      -3.743448380   -0.553500677    1.907884428 XXXX 1      c3a     C   0.095
C9      -4.201716023    0.284825025    1.031245222 XXXX 1      c3a     C  -0.127
C10     -6.244996009   -0.763036379    0.661543996 XXXX 1      c3a     C  -0.127
C11     -5.905815520   -1.945275041    1.401112750 XXXX 1      c3a     C  -0.127
C12     -4.550439601   -1.968630135    1.804563388 XXXX 1      c3a     C  -0.127
C13     -5.224871788   -0.007511547    0.124988727 XXXX 1      c3a     C  -0.127
H3      -3.075783994   -3.778744661   -3.840017491 XXXX 1      h1      H   0.127
H4      -2.473573619    1.053516773   -1.999718639 XXXX 1      h1      H   0.127
H5      -4.375178351    0.057869498   -3.181044297 XXXX 1      h1      H   0.127
H6      -4.808451123   -1.644380397   -3.804359874 XXXX 1      h1      H   0.127
H7      -0.312866338    0.218534199   -2.768666254 XXXX 1      h1      H   0.127
H8      -4.079648997    1.392500254    1.244550294 XXXX 1      h1      H   0.127
H9      -6.448834634    0.432455610    0.976607207 XXXX 1      h1      H   0.127
H10     -6.252539327   -2.759577481    2.313855648 XXXX 1      h1      H   0.127
H11     -4.052790631   -2.182306998    0.788399914 XXXX 1      h1      H   0.127
H12     -4.864641776    0.156047870   -1.080604035 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     615.0764
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.380005459   -2.576144566   -3.115674271 XXXX 1      c3a     C  -0.127
C2      -1.732082781   -1.775330994   -2.120202980 XXXX 1      c3a     C   0.095
C3      -2.628748563    0.351966994   -2.779081775 XXXX 1      c3a     C  -0.127
C4      -3.626927105   -0.499150214   -3.056569582 XXXX 1      c3a     C  -0.127
C5      -3.783656865   -1.716724819   -3.645569767 XXXX 1      c3a     C  -0.127
C6      -1.365335279   -0.275216151   -2.422380469 XXXX 1      c3a     C  -0.127
O1      -1.615353221    0.213817364    0.210661790 XXXX 1      o1=     O  -0.500
C7      -1.697784684   -0.959279647    0.406087390 XXXX 1      c3"     C   0.532
N1      -2.465212192   -1.149250556    1.571475966 XXXX 1      n3mh    N  -0.462
N2      -1.548290196   -1.844829351   -0.616229757 XXXX 1      n3mh    N  -0.462
H1      -2.058963457   -1.709466366    2.300093474 XXXX 1      h1n     H   0.351
H2      -1.358208821   -2.676383460    0.005362660 XXXX 1      h1n     H   0.351
C8      -3.874395834   -0.536324931    1.927356151 XXXX 1      c3a     C   0.095
C9      -4.135870558    0.409637308    1.009436507 XXXX 1      c3a     C  -0.127
C10     -6.157872552   -0.714871935    0.638338078 XXXX 1      c3a     C  -0.127
C11     -5.838440782   -1.953970557    1.474667312 XXXX 1      c3a     C  -0.127
C12     -4.588785942   -2.111773766    1.875090012 XXXX 1      c3a     C  -0.127
C13     -5.279210857    0.009984671    0.047820831 XXXX 1      c3a     C  -0.127
H3      -2.982404192   -3.596944499   -3.735993530 XXXX 1      h1      H   0.127
H4      -1.963426265    1.357331573   -2.718443647 XXXX 1      h1      H   0.127
H5      -4.627617816   -0.045299730   -3.195248337 XXXX 1      h1      H   0.127
H6      -4.978807011   -1.740768460   -4.028016944 XXXX 1      h1      H   0.127
H7      -0.727013198    0.267289214   -3.058002190 XXXX 1      h1      H   0.127
H8      -4.155729968    1.268161792    1.793219373 XXXX 1      h1      H   0.127
H9      -6.900811176    0.061959771    0.704976786 XXXX 1      h1      H   0.127
H10     -6.456002603   -2.642092778    2.300869889 XXXX 1      h1      H   0.127
H11     -3.844367298   -1.803834869    1.034758091 XXXX 1      h1      H   0.127
H12     -5.265669674   -0.057175987   -1.007643952 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     573.1908
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.432613321   -2.478161984   -3.068436203 XXXX 1      c3a     C  -0.127
C2      -1.738070483   -1.709265111   -2.056556910 XXXX 1      c3a     C   0.095
C3      -2.706227663    0.438023423   -2.677929739 XXXX 1      c3a     C  -0.127
C4      -3.784717753   -0.448392641   -3.058225660 XXXX 1      c3a     C  -0.127
C5      -3.774620576   -1.730262986   -3.681521768 XXXX 1      c3a     C  -0.127
C6      -1.455736645   -0.390646414   -2.234533849 XXXX 1      c3a     C  -0.127
O1      -1.570216676    0.173074838    0.276217561 XXXX 1      o1=     O  -0.500
C7      -1.626571938   -1.000381770    0.314719388 XXXX 1      c3"     C   0.532
N1      -2.306018906   -1.109703888    1.599543978 XXXX 1      n3mh    N  -0.462
N2      -1.579844253   -1.887122986   -0.547992516 XXXX 1      n3mh    N  -0.462
H1      -1.995875373   -2.021806525    2.221084135 XXXX 1      h1n     H   0.351
H2      -1.337799915   -2.619181781   -0.013110676 XXXX 1      h1n     H   0.351
C8      -3.811362076   -0.606601470    1.891989489 XXXX 1      c3a     C   0.095
C9      -4.136539466    0.555322247    0.800760406 XXXX 1      c3a     C  -0.127
C10     -6.206529558   -0.745998402    0.580727927 XXXX 1      c3a     C  -0.127
C11     -5.766112064   -1.923050087    1.477239811 XXXX 1      c3a     C  -0.127
C12     -4.582655090   -2.057106181    1.817659890 XXXX 1      c3a     C  -0.127
C13     -5.101133527   -0.028212181    0.066509720 XXXX 1      c3a     C  -0.127
H3      -2.859607629   -3.529560871   -3.237667206 XXXX 1      h1      H   0.127
H4      -2.442760677    1.530864863   -3.616686427 XXXX 1      h1      H   0.127
H5      -4.715057393   -0.036064895   -3.464640688 XXXX 1      h1      H   0.127
H6      -4.764657740   -2.121327518   -4.008983948 XXXX 1      h1      H   0.127
H7      -0.382924464   -0.289407429   -2.945146543 XXXX 1      h1      H   0.127
H8      -4.457337072    0.917872178    1.822032048 XXXX 1      h1      H   0.127
H9      -7.871311620   -0.687483067    0.342232231 XXXX 1      h1      H   0.127
H10     -7.024909125   -2.637087493    2.044489076 XXXX 1      h1      H   0.127
H11     -4.254501673   -2.207269067    0.815996575 XXXX 1      h1      H   0.127
H12     -5.300022940    0.417142818   -1.145170122 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     714.8516
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.581081342   -2.336757866   -3.038674397 XXXX 1      c3a     C  -0.127
C2      -1.749353293   -1.664437759   -1.966547163 XXXX 1      c3a     C   0.095
C3      -2.735958786    0.497293504   -2.624034039 XXXX 1      c3a     C  -0.127
C4      -3.947873599   -0.388418357   -3.088837399 XXXX 1      c3a     C  -0.127
C5      -3.663511201   -1.746824302   -3.636803960 XXXX 1      c3a     C  -0.127
C6      -1.570095592   -0.455994161   -2.124049159 XXXX 1      c3a     C  -0.127
O1      -1.488205143    0.170923313    0.303519259 XXXX 1      o1=     O  -0.500
C7      -1.646331488   -0.953443303    0.332532382 XXXX 1      c3"     C   0.532
N1      -2.146869199   -1.105820329    1.639513042 XXXX 1      n3mh    N  -0.462
N2      -1.602010301   -1.990139207   -0.537056042 XXXX 1      n3mh    N  -0.462
H1      -1.929071034   -2.187138631    2.222685308 XXXX 1      h1n     H   0.351
H2      -1.306423043   -2.974772575   -0.139856299 XXXX 1      h1n     H   0.351
C8      -3.737681538   -0.747480093    1.762289856 XXXX 1      c3a     C   0.095
C9      -4.130692567    0.608364820    0.702479233 XXXX 1      c3a     C  -0.127
C10     -6.338373037   -0.832621035    0.545346110 XXXX 1      c3a     C  -0.127
C11     -5.886660119   -1.876457340    1.505037683 XXXX 1      c3a     C  -0.127
C12     -4.474586236   -1.907297709    1.788036778 XXXX 1      c3a     C  -0.127
C13     -4.965667686   -0.042133851    0.013179556 XXXX 1      c3a     C  -0.127
H3      -2.485688481   -3.410343218   -2.561895899 XXXX 1      h1      H   0.127
H4      -3.046352045    1.165935813   -3.923952643 XXXX 1      h1      H   0.127
H5      -4.830223653    0.124565384   -3.665231836 XXXX 1      h1      H   0.127
H6      -4.371524577   -2.580946356   -4.017831384 XXXX 1      h1      H   0.127
H7      -0.394720184   -0.731801601   -2.594583185 XXXX 1      h1      H   0.127
H8      -4.744852068    0.890967134    1.709808269 XXXX 1      h1      H   0.127
H9      -7.348175716   -1.430103497    0.127114367 XXXX 1      h1      H   0.127
H10     -6.734731399   -2.076389577    1.053347131 XXXX 1      h1      H   0.127
H11     -4.507495613   -2.782926172    0.332381024 XXXX 1      h1      H   0.127
H12     -5.278671943    0.802359830   -0.839170420 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     672.8802
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.676522904   -2.216620989   -2.913523027 XXXX 1      c3a     C  -0.127
C2      -1.817661633   -1.706357119   -1.875173246 XXXX 1      c3a     C   0.095
C3      -2.781819368    0.485326576   -2.644045446 XXXX 1      c3a     C  -0.127
C4      -4.068603453   -0.340077601   -3.134969886 XXXX 1      c3a     C  -0.127
C5      -3.569607086   -1.725795301   -3.566876352 XXXX 1      c3a     C  -0.127
C6      -1.688732000   -0.392757459   -2.093537717 XXXX 1      c3a     C  -0.127
O1      -1.375221970    0.227957698    0.287659553 XXXX 1      o1=     O  -0.500
C7      -1.708724569   -0.929342065    0.443124728 XXXX 1      c3"     C   0.532
N1      -2.022086360   -1.155030431    1.697014283 XXXX 1      n3mh    N  -0.462
N2      -1.609918578   -2.131859675   -0.547521904 XXXX 1      n3mh    N  -0.462
H1      -2.012524670   -1.982579192    2.010626587 XXXX 1      h1n     H   0.351
H2      -1.416694362   -3.062188397   -0.443951404 XXXX 1      h1n     H   0.351
C8      -3.618810661   -0.798317120    1.525397654 XXXX 1      c3a     C   0.095
C9      -4.078524526    0.525208916    0.799935500 XXXX 1      c3a     C  -0.127
C10     -6.375681274   -0.911397199    0.494648437 XXXX 1      c3a     C  -0.127
C11     -5.932111424   -1.739233692    1.531123698 XXXX 1      c3a     C  -0.127
C12     -4.419980735   -1.820383808    1.647422837 XXXX 1      c3a     C  -0.127
C13     -4.995722137   -0.082598109   -0.109073857 XXXX 1      c3a     C  -0.127
H3      -2.284320932   -3.239972684   -2.203328095 XXXX 1      h1      H   0.127
H4      -3.247839608    0.592419252   -3.510063166 XXXX 1      h1      H   0.127
H5      -4.833877627    0.215995506   -3.720465150 XXXX 1      h1      H   0.127
H6      -3.966694662   -2.778647644   -4.027250037 XXXX 1      h1      H   0.127
H7      -0.713703890   -0.724592125   -2.154788492 XXXX 1      h1      H   0.127
H8      -4.874680970    1.072814627    1.395886438 XXXX 1      h1      H   0.127
H9      -6.785271582   -1.048649108   -1.056203987 XXXX 1      h1      H   0.127
H10     -6.861569131   -3.044944518    1.194573550 XXXX 1      h1      H   0.127
H11     -4.521926013   -2.667674997    1.007045933 XXXX 1      h1      H   0.127
H12     -5.246234419    0.915206493   -0.410594543 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     598.0019
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.647471747   -2.187613232   -2.643745374 XXXX 1      c3a     C  -0.127
C2      -1.933477031   -1.729505766   -1.797272593 XXXX 1      c3a     C   0.095
C3      -2.851688198    0.386937045   -2.641958254 XXXX 1      c3a     C  -0.127
C4      -4.104702129   -0.333697862   -3.161191060 XXXX 1      c3a     C  -0.127
C5      -3.581523767   -1.650149217   -3.541908090 XXXX 1      c3a     C  -0.127
C6      -1.847584120   -0.294653150   -2.091614293 XXXX 1      c3a     C  -0.127
O1      -1.258690991    0.284657060    0.251359999 XXXX 1      o1=     O  -0.500
C7      -1.712977578   -0.933606422    0.536846103 XXXX 1      c3"     C   0.532
N1      -1.980458898   -1.164690768    1.730770643 XXXX 1      n3mh    N  -0.462
N2      -1.620809094   -2.218958837   -0.548709344 XXXX 1      n3mh    N  -0.462
H1      -2.019296699   -2.475696317    2.177816393 XXXX 1      h1n     H   0.351
H2      -1.518792171   -3.267592119   -0.595486822 XXXX 1      h1n     H   0.351
C8      -3.448753839   -0.769980178    1.276749348 XXXX 1      c3a     C   0.095
C9      -4.032075141    0.333453251    0.954428677 XXXX 1      c3a     C  -0.127
C10     -6.300284967   -0.921336180    0.290345593 XXXX 1      c3a     C  -0.127
C11     -5.993295187   -1.683133853    1.513752704 XXXX 1      c3a     C  -0.127
C12     -4.482448791   -1.746288488    1.503728100 XXXX 1      c3a     C  -0.127
C13     -5.127248628   -0.137973551   -0.178697289 XXXX 1      c3a     C  -0.127
H3      -2.505613334   -3.137233662   -2.470783040 XXXX 1      h1      H   0.127
H4      -3.137182968    0.661030718   -3.797213513 XXXX 1      h1      H   0.127
H5      -4.924954220    0.186316623   -3.753036794 XXXX 1      h1      H   0.127
H6      -3.712380805   -2.562609190   -4.030857722 XXXX 1      h1      H   0.127
H7      -0.667034096   -0.171857448   -1.771902862 XXXX 1      h1      H   0.127
H8      -4.768563922    1.289906586    1.178406931 XXXX 1      h1      H   0.127
H9      -6.137214974   -0.607583021   -0.966981049 XXXX 1      h1      H   0.127
H10     -6.118158461   -3.011248592    1.853046405 XXXX 1      h1      H   0.127
H11     -4.169815279   -3.027226995    1.753836438 XXXX 1      h1      H   0.127
H12     -5.418529935    0.996740276   -0.358980995 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     746.0577
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.690019354   -2.235045800   -2.452239256 XXXX 1      c3a     C  -0.127
C2      -1.994010772   -1.623327026   -1.638487699 XXXX 1      c3a     C   0.095
C3      -3.000841308    0.301366037   -2.695652878 XXXX 1      c3a     C  -0.127
C4      -4.086562714   -0.355546572   -3.168709966 XXXX 1      c3a     C  -0.127
C5      -3.601169171   -1.559207156   -3.493941194 XXXX 1      c3a     C  -0.127
C6      -1.948581625   -0.249054419   -2.057906287 XXXX 1      c3a     C  -0.127
O1      -1.161422268    0.291678677    0.226029837 XXXX 1      o1=     O  -0.500
C7      -1.590082499   -0.948055383    0.520880562 XXXX 1      c3"     C   0.532
N1      -2.024438153   -1.241158786    1.792258009 XXXX 1      n3mh    N  -0.462
N2      -1.630477768   -2.238419786   -0.518823469 XXXX 1      n3mh    N  -0.462
H1      -2.004528339   -1.972235992    2.047229427 XXXX 1      h1n     H   0.351
H2      -1.619765610   -3.271681120   -0.496944660 XXXX 1      h1n     H   0.351
C8      -3.290365897   -0.825180632    1.113826084 XXXX 1      c3a     C   0.095
C9      -4.083635762    0.178142765    1.016486342 XXXX 1      c3a     C  -0.127
C10     -6.204504933   -0.928760202    0.071269457 XXXX 1      c3a     C  -0.127
C11     -5.994788803   -1.667586057    1.437832076 XXXX 1      c3a     C  -0.127
C12     -4.542547026   -1.725587018    1.406202890 XXXX 1      c3a     C  -0.127
C13     -5.226444842   -0.133466585   -0.135781818 XXXX 1      c3a     C  -0.127
H3      -2.843014653   -3.507815001   -2.892746234 XXXX 1      h1      H   0.127
H4      -2.672932877    1.073174549   -4.072839662 XXXX 1      h1      H   0.127
H5      -4.936601670    0.066639596   -3.747730819 XXXX 1      h1      H   0.127
H6      -3.803777404   -2.357807268   -4.282573557 XXXX 1      h1      H   0.127
H7      -0.875252550    0.608406937   -1.592449695 XXXX 1      h1      H   0.127
H8      -4.225044426    1.281918534    1.222411406 XXXX 1      h1      H   0.127
H9      -5.692001035   -0.488209780   -0.672889707 XXXX 1      h1      H   0.127
H10     -5.379741120   -2.144056712    2.374717616 XXXX 1      h1      H   0.127
H11     -3.921618007   -2.907701114    2.208219247 XXXX 1      h1      H   0.127
H12     -5.657333949    0.950374353   -0.604002107 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     673.0851
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.837063260   -2.366721456   -2.413988548 XXXX 1      c3a     C  -0.127
C2      -2.019482129   -1.457889788   -1.434645329 XXXX 1      c3a     C   0.095
C3      -3.139887706    0.317936711   -2.844755784 XXXX 1      c3a     C  -0.127
C4      -4.088902505   -0.380586930   -3.183281769 XXXX 1      c3a     C  -0.127
C5      -3.595474519   -1.546096906   -3.422578997 XXXX 1      c3a     C  -0.127
C6      -1.975512615   -0.197444576   -1.982085730 XXXX 1      c3a     C  -0.127
O1      -1.079050106    0.235445691    0.230020995 XXXX 1      o1=     O  -0.500
C7      -1.384735903   -0.979989508    0.468549196 XXXX 1      c3"     C   0.532
N1      -2.105599524   -1.220851370    1.768537900 XXXX 1      n3mh    N  -0.462
N2      -1.614073408   -2.173437761   -0.447455812 XXXX 1      n3mh    N  -0.462
H1      -1.964106747   -2.446121569    2.318182104 XXXX 1      h1n     H   0.351
H2      -1.731227336   -3.118995409   -0.210081243 XXXX 1      h1n     H   0.351
C8      -3.234041465   -0.991796960    1.048672226 XXXX 1      c3a     C   0.095
C9      -4.222171375    0.101648896    0.984079150 XXXX 1      c3a     C  -0.127
C10     -6.157088894   -1.018383885   -0.022465204 XXXX 1      c3a     C  -0.127
C11     -5.930060288   -1.632280046    1.306338127 XXXX 1      c3a     C  -0.127
C12     -4.487049437   -1.797095037    1.355888543 XXXX 1      c3a     C  -0.127
C13     -5.222103389   -0.005177604    0.000928608 XXXX 1      c3a     C  -0.127
H3      -3.023038677   -3.495404454   -2.965756881 XXXX 1      h1      H   0.127
H4      -2.341476794    1.124298945   -3.341321947 XXXX 1      h1      H   0.127
H5      -4.876816101   -0.030007308   -3.774411812 XXXX 1      h1      H   0.127
H6      -4.053487224   -2.025525633   -4.480268684 XXXX 1      h1      H   0.127
H7      -1.569358955    1.016630208   -1.860452501 XXXX 1      h1      H   0.127
H8      -3.421077375    1.088570796    1.264510828 XXXX 1      h1      H   0.127
H9      -5.513315079   -0.869466904   -1.540225152 XXXX 1      h1      H   0.127
H10     -5.388076005   -1.148802895    2.728084973 XXXX 1      h1      H   0.127
H11     -3.991565671   -1.900084368    2.137345354 XXXX 1      h1      H   0.127
H12     -5.688820475    1.018868700   -0.758478681 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     618.3341
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.794177329   -2.359033580   -2.435495464 XXXX 1      c3a     C  -0.127
C2      -2.036764972   -1.480144324   -1.499938897 XXXX 1      c3a     C   0.095
C3      -2.983657893    0.706077923   -2.744139478 XXXX 1      c3a     C  -0.127
C4      -4.152931186   -0.367241400   -3.163904910 XXXX 1      c3a     C  -0.127
C5      -3.626233450   -1.739941409   -3.406967611 XXXX 1      c3a     C  -0.127
C6      -2.031898371   -0.300619201   -1.950704290 XXXX 1      c3a     C  -0.127
O1      -1.101796370    0.184031100    0.142786997 XXXX 1      o1=     O  -0.500
C7      -1.375971088   -0.947918582    0.638006057 XXXX 1      c3"     C   0.532
N1      -2.018191303   -1.184940352    1.781005405 XXXX 1      n3mh    N  -0.462
N2      -1.652689425   -2.175048119   -0.554580262 XXXX 1      n3mh    N  -0.462
H1      -2.506414276   -1.973459771    2.148150677 XXXX 1      h1n     H   0.351
H2      -1.924569982   -3.108855678   -0.196592473 XXXX 1      h1n     H   0.351
C8      -3.257888865   -1.020576688    1.181753037 XXXX 1      c3a     C   0.095
C9      -4.057384686    0.192681727    0.687990501 XXXX 1      c3a     C  -0.127
C10     -6.196193341   -1.034191439    0.069130333 XXXX 1      c3a     C  -0.127
C11     -5.927147300   -1.748377145    1.291891410 XXXX 1      c3a     C  -0.127
C12     -4.425732856   -1.804089913    1.189324333 XXXX 1      c3a     C  -0.127
C13     -5.328130958   -0.004910159    0.067552453 XXXX 1      c3a     C  -0.127
H3      -3.071213489   -3.283831778   -2.666277499 XXXX 1      h1      H   0.127
H4      -2.081380194    1.001052013   -3.117387255 XXXX 1      h1      H   0.127
H5      -5.101106601    0.323524918   -3.799976310 XXXX 1      h1      H   0.127
H6      -3.810931369   -2.484519130   -4.056459891 XXXX 1      h1      H   0.127
H7      -1.600646933    0.402596104   -1.335556618 XXXX 1      h1      H   0.127
H8      -4.100528610    1.300485132    1.121291560 XXXX 1      h1      H   0.127
H9      -5.692519631   -1.086156883   -0.833767452 XXXX 1      h1      H   0.127
H10     -5.773953033   -0.835287600    2.226962243 XXXX 1      h1      H   0.127
H11     -4.075173923   -1.876781209    2.804322700 XXXX 1      h1      H   0.127
H12     -5.326122482    0.631358337   -0.838272691 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     783.0210
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.749633989   -2.253079728   -2.453199793 XXXX 1      c3a     C  -0.127
C2      -2.135441404   -1.607011010   -1.659979376 XXXX 1      c3a     C   0.095
C3      -2.870078643    0.922580756   -2.618010633 XXXX 1      c3a     C  -0.127
C4      -4.139056376   -0.296541613   -3.157803738 XXXX 1      c3a     C  -0.127
C5      -3.654130128   -1.865236020   -3.343879298 XXXX 1      c3a     C  -0.127
C6      -2.165064640   -0.298975416   -1.991270058 XXXX 1      c3a     C  -0.127
O1      -1.077043806    0.096924829    0.183648027 XXXX 1      o1=     O  -0.500
C7      -1.384872515   -0.959885364    0.679826231 XXXX 1      c3"     C   0.532
N1      -1.945943907   -1.144967454    1.783401666 XXXX 1      n3mh    N  -0.462
N2      -1.630084301   -2.117226533   -0.527184216 XXXX 1      n3mh    N  -0.462
H1      -2.904498585   -1.556926009    2.057204775 XXXX 1      h1n     H   0.351
H2      -2.061656918   -2.967849484   -0.257945414 XXXX 1      h1n     H   0.351
C8      -3.408132572   -0.964174691    1.294175280 XXXX 1      c3a     C   0.095
C9      -3.869919061    0.270405635    0.422738257 XXXX 1      c3a     C  -0.127
C10     -6.247733463   -1.047518572    0.207189291 XXXX 1      c3a     C  -0.127
C11     -5.851787816   -1.808233143    1.274552872 XXXX 1      c3a     C  -0.127
C12     -4.330591170   -1.892736204    1.182682085 XXXX 1      c3a     C  -0.127
C13     -5.408517149    0.060006077    0.125446260 XXXX 1      c3a     C  -0.127
H3      -3.029179306   -3.861121115   -2.357685068 XXXX 1      h1      H   0.127
H4      -1.762639515    1.164719942   -3.187393498 XXXX 1      h1      H   0.127
H5      -4.988627884    0.300144779   -3.657338687 XXXX 1      h1      H   0.127
H6      -3.961669050   -3.156250834   -4.114380043 XXXX 1      h1      H   0.127
H7      -1.405548225    0.328797494   -1.592691871 XXXX 1      h1      H   0.127
H8      -4.552842683    1.233056236    0.829690421 XXXX 1      h1      H   0.127
H9      -5.879656840   -1.867799549   -0.749281695 XXXX 1      h1      H   0.127
H10     -6.486740730   -0.863126337    1.525037658 XXXX 1      h1      H   0.127
H11     -4.475580528   -2.029844152    2.363404500 XXXX 1      h1      H   0.127
H12     -5.018519082    0.309420748   -0.917256016 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     785.4745
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.795789837   -2.347039351   -2.541928858 XXXX 1      c3a     C  -0.127
C2      -2.186745932   -1.660126703   -1.747381952 XXXX 1      c3a     C   0.095
C3      -2.868885632    0.883519404   -2.557470681 XXXX 1      c3a     C  -0.127
C4      -3.954613562   -0.169804258   -3.121132023 XXXX 1      c3a     C  -0.127
C5      -3.730353747   -1.917524348   -3.323611748 XXXX 1      c3a     C  -0.127
C6      -2.314978125   -0.213215564   -2.064455865 XXXX 1      c3a     C  -0.127
O1      -1.016131212    0.016953990    0.289601739 XXXX 1      o1=     O  -0.500
C7      -1.398468941   -1.029381569    0.555181988 XXXX 1      c3"     C   0.532
N1      -1.966441541   -1.099351236    1.809781689 XXXX 1      n3mh    N  -0.462
N2      -1.579094460   -2.014556202   -0.422242510 XXXX 1      n3mh    N  -0.462
H1      -2.776950004   -1.500891934    2.347258800 XXXX 1      h1n     H   0.351
H2      -2.154243985   -2.845938557   -0.282083280 XXXX 1      h1n     H   0.351
C8      -3.555014698   -0.783619865    1.336418088 XXXX 1      c3a     C   0.095
C9      -3.772406632    0.285513974    0.227806564 XXXX 1      c3a     C  -0.127
C10     -6.264103429   -1.091594100    0.298203418 XXXX 1      c3a     C  -0.127
C11     -5.758001527   -1.834740173    1.231963091 XXXX 1      c3a     C  -0.127
C12     -4.290047656   -2.015811920    1.240868820 XXXX 1      c3a     C  -0.127
C13     -5.407634755    0.139063623    0.148282770 XXXX 1      c3a     C  -0.127
H3      -2.670904248   -3.356702696   -2.087098822 XXXX 1      h1      H   0.127
H4      -1.810383397    1.400504402   -3.180286694 XXXX 1      h1      H   0.127
H5      -4.879119397    0.087258583   -3.560394102 XXXX 1      h1      H   0.127
H6      -4.168097558   -2.987397032   -3.795915007 XXXX 1      h1      H   0.127
H7      -0.903518983    0.504190033   -1.917611001 XXXX 1      h1      H   0.127
H8      -4.468621219    1.111893868    0.568568425 XXXX 1      h1      H   0.127
H9      -6.120454611   -2.321544964   -0.676691186 XXXX 1      h1      H   0.127
H10     -7.101003995   -1.186598036    1.385332576 XXXX 1      h1      H   0.127
H11     -4.818889809   -2.571475245    2.044868961 XXXX 1      h1      H   0.127
H12     -5.067429115    0.079817903   -1.078029443 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     738.0485
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.882388109   -2.533648632   -2.660072635 XXXX 1      c3a     C  -0.127
C2      -2.171136359   -1.568746734   -1.748232467 XXXX 1      c3a     C   0.095
C3      -2.942487545    0.751630926   -2.586477393 XXXX 1      c3a     C  -0.127
C4      -3.714959517   -0.142640273   -3.098692784 XXXX 1      c3a     C  -0.127
C5      -3.828842845   -1.807625582   -3.311712607 XXXX 1      c3a     C  -0.127
C6      -2.307371014   -0.116482314   -2.075408290 XXXX 1      c3a     C  -0.127
O1      -0.917034648   -0.023464774    0.383883863 XXXX 1      o1=     O  -0.500
C7      -1.441037289   -1.118884540    0.449387505 XXXX 1      c3"     C   0.532
N1      -2.077881505   -1.047702580    1.819664194 XXXX 1      n3mh    N  -0.462
N2      -1.542803308   -1.929650059   -0.347028754 XXXX 1      n3mh    N  -0.462
H1      -2.187320624   -1.637190772    2.731649646 XXXX 1      h1n     H   0.351
H2      -2.133113611   -2.708011226   -0.191748697 XXXX 1      h1n     H   0.351
C8      -3.640326994   -0.588454671    1.325751292 XXXX 1      c3a     C   0.095
C9      -3.816874698    0.222732760    0.130368331 XXXX 1      c3a     C  -0.127
C10     -6.215228994   -1.133586591    0.270430793 XXXX 1      c3a     C  -0.127
C11     -5.706561807   -1.870376667    1.209044140 XXXX 1      c3a     C  -0.127
C12     -4.314877874   -2.089631465    1.302031584 XXXX 1      c3a     C  -0.127
C13     -5.330504021    0.163583414    0.101811791 XXXX 1      c3a     C  -0.127
H3      -2.253482570   -3.127485433   -1.899297457 XXXX 1      h1      H   0.127
H4      -2.333562410    1.566942587   -2.985887514 XXXX 1      h1      H   0.127
H5      -4.891913707    0.017054915   -3.580716658 XXXX 1      h1      H   0.127
H6      -4.626748373   -2.435032077   -3.460367674 XXXX 1      h1      H   0.127
H7      -1.167026776    0.137481162   -2.207772373 XXXX 1      h1      H   0.127
H8      -3.921761267    1.359473479    0.373174779 XXXX 1      h1      H   0.127
H9      -6.506621818   -1.825283396   -0.111743143 XXXX 1      h1      H   0.127
H10     -6.994088075   -1.891497810    1.632673825 XXXX 1      h1      H   0.127
H11     -4.794364528   -3.340319795    2.268153246 XXXX 1      h1      H   0.127
H12     -5.472979712   -0.037089057   -1.016448450 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     621.5570
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.916186866   -2.654473975   -2.715563963 XXXX 1      c3a     C  -0.127
C2      -2.169651452   -1.462745789   -1.765124300 XXXX 1      c3a     C   0.095
C3      -3.046687862    0.685781103   -2.657634085 XXXX 1      c3a     C  -0.127
C4      -3.621076662   -0.258205846   -3.174715857 XXXX 1      c3a     C  -0.127
C5      -3.887261594   -1.579010827   -3.255762927 XXXX 1      c3a     C  -0.127
C6      -2.170371499   -0.120857555   -1.988933735 XXXX 1      c3a     C  -0.127
O1      -0.793683196   -0.058609821    0.448590154 XXXX 1      o1=     O  -0.500
C7      -1.472376220   -1.047432960    0.542700464 XXXX 1      c3"     C   0.532
N1      -2.248860807   -1.002916116    1.798248227 XXXX 1      n3mh    N  -0.462
N2      -1.542644241   -1.944739109   -0.405195695 XXXX 1      n3mh    N  -0.462
H1      -1.555411098   -1.629803262    2.705293555 XXXX 1      h1n     H   0.351
H2      -2.089170679   -2.700896106   -0.022054835 XXXX 1      h1n     H   0.351
C8      -3.663960956   -0.527257985    1.317446644 XXXX 1      c3a     C   0.095
C9      -3.954900452    0.152377417    0.116166799 XXXX 1      c3a     C  -0.127
C10     -6.090202246   -1.034070825    0.264837631 XXXX 1      c3a     C  -0.127
C11     -5.690581469   -1.922978130    1.222330081 XXXX 1      c3a     C  -0.127
C12     -4.392861201   -2.133872502    1.433017252 XXXX 1      c3a     C  -0.127
C13     -5.249873526    0.111190714   -0.009126932 XXXX 1      c3a     C  -0.127
H3      -2.110183369   -3.441711090   -1.923887697 XXXX 1      h1      H   0.127
H4      -3.027539061    1.825749260   -2.787166917 XXXX 1      h1      H   0.127
H5      -4.521459195    0.091255215   -3.490472573 XXXX 1      h1      H   0.127
H6      -5.386719317   -1.978218107   -3.369212910 XXXX 1      h1      H   0.127
H7      -1.208310258   -0.186310831   -2.468308644 XXXX 1      h1      H   0.127
H8      -3.152232283    1.532682271    0.115981031 XXXX 1      h1      H   0.127
H9      -7.331680753   -1.862030880   -0.348505046 XXXX 1      h1      H   0.127
H10     -6.235669220   -2.910616847    1.959192311 XXXX 1      h1      H   0.127
H11     -4.141381984   -3.141835821    1.935147766 XXXX 1      h1      H   0.127
H12     -5.947822955    0.142475769   -0.930630652 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     619.9067
!DATE Wed Apr 27 12:49:02 2011                                                  
C1      -2.904670619   -2.643358048   -2.688454154 XXXX 1      c3a     C  -0.127
C2      -2.190888208   -1.483014444   -1.796289187 XXXX 1      c3a     C   0.095
C3      -3.078754971    0.671312678   -2.684731727 XXXX 1      c3a     C  -0.127
C4      -3.646813420   -0.393563030   -3.329660948 XXXX 1      c3a     C  -0.127
C5      -3.976180040   -1.470390552   -3.171928440 XXXX 1      c3a     C  -0.127
C6      -2.013949204   -0.120325822   -1.881928580 XXXX 1      c3a     C  -0.127
O1      -0.653615218   -0.090307899    0.502810992 XXXX 1      o1=     O  -0.500
C7      -1.493086735   -0.894729152    0.702867084 XXXX 1      c3"     C   0.532
N1      -2.399853436   -0.975309584    1.767522722 XXXX 1      n3mh    N  -0.462
N2      -1.578042958   -1.988914393   -0.506728606 XXXX 1      n3mh    N  -0.462
H1      -1.520609077   -1.167577678    2.180440958 XXXX 1      h1n     H   0.351
H2      -2.025991354   -2.780167771    0.008196869 XXXX 1      h1n     H   0.351
C8      -3.672562678   -0.674499370    1.330956828 XXXX 1      c3a     C   0.095
C9      -4.017804761    0.161281193    0.164087635 XXXX 1      c3a     C  -0.127
C10     -6.040660238   -0.987488376    0.253943849 XXXX 1      c3a     C  -0.127
C11     -5.698946889   -2.036072736    1.273412780 XXXX 1      c3a     C  -0.127
C12     -4.418472606   -2.029892426    1.568161536 XXXX 1      c3a     C  -0.127
C13     -5.267259377    0.032480250   -0.187480602 XXXX 1      c3a     C  -0.127
H3      -2.447613634   -3.523599305   -2.330514351 XXXX 1      h1      H   0.127
H4      -3.702660961    1.872705221   -2.609580094 XXXX 1      h1      H   0.127
H5      -4.462718174    0.404087194   -3.625183630 XXXX 1      h1      H   0.127
H6      -5.228559871   -1.321720922   -3.309112227 XXXX 1      h1      H   0.127
H7      -0.729102169   -0.230571120   -2.751032710 XXXX 1      h1      H   0.127
H8      -2.948446188    0.801763793   -0.178939927 XXXX 1      h1      H   0.127
H9      -7.213353798   -1.129752646   -0.231100275 XXXX 1      h1      H   0.127
H10     -5.431332874   -3.518054297    1.806198106 XXXX 1      h1      H   0.127
H11     -3.359403725   -2.658350378    1.579274245 XXXX 1      h1      H   0.127
H12     -6.150141238    0.639397252   -0.847177567 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     579.0086
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.829212538   -2.515148793   -2.625447070 XXXX 1      c3a     C  -0.127
C2      -2.331872766   -1.659373979   -1.851180658 XXXX 1      c3a     C   0.095
C3      -3.088103656    0.681107984   -2.709288603 XXXX 1      c3a     C  -0.127
C4      -3.682489589   -0.311251822   -3.461715739 XXXX 1      c3a     C  -0.127
C5      -3.939245292   -1.584273923   -3.054661446 XXXX 1      c3a     C  -0.127
C6      -1.880707634   -0.127102344   -2.008683133 XXXX 1      c3a     C  -0.127
O1      -0.562263429    0.032424559    0.578693834 XXXX 1      o1=     O  -0.500
C7      -1.470590596   -0.941201249    0.676135537 XXXX 1      c3"     C   0.532
N1      -2.437934103   -1.031046397    1.829718780 XXXX 1      n3mh    N  -0.462
N2      -1.697126083   -1.983447244   -0.460812869 XXXX 1      n3mh    N  -0.462
H1      -1.698812420   -1.475667885    2.669944778 XXXX 1      h1n     H   0.351
H2      -2.482931102   -2.462361465   -0.098686891 XXXX 1      h1n     H   0.351
C8      -3.678535818   -0.755844003    1.298725509 XXXX 1      c3a     C   0.095
C9      -4.012421409    0.214540442    0.029274056 XXXX 1      c3a     C  -0.127
C10     -5.996419601   -1.028958934    0.387080668 XXXX 1      c3a     C  -0.127
C11     -5.592038501   -2.155076536    1.209191875 XXXX 1      c3a     C  -0.127
C12     -4.438682510   -1.952670616    1.573722967 XXXX 1      c3a     C  -0.127
C13     -5.319707224    0.085909120   -0.164840495 XXXX 1      c3a     C  -0.127
H3      -2.861138288   -3.751710912   -2.412625147 XXXX 1      h1      H   0.127
H4      -3.760268948    1.579885219   -2.259514570 XXXX 1      h1      H   0.127
H5      -4.553007089    0.853284380   -3.761762556 XXXX 1      h1      H   0.127
H6      -5.118992739   -1.485899279   -3.346827451 XXXX 1      h1      H   0.127
H7      -0.617342162    0.227336898   -2.898616720 XXXX 1      h1      H   0.127
H8      -3.116581408    0.599233550   -0.126590000 XXXX 1      h1      H   0.127
H9      -6.844834155   -0.810789846   -0.062357099 XXXX 1      h1      H   0.127
H10     -5.512839502   -2.895639832    1.358917799 XXXX 1      h1      H   0.127
H11     -3.591468093   -2.747097775    1.827586860 XXXX 1      h1      H   0.127
H12     -6.234657028    0.665852817   -0.870461635 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     668.9451
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.818785655   -2.433309629   -2.617577133 XXXX 1      c3a     C  -0.127
C2      -2.360139707   -1.725290842   -1.796148901 XXXX 1      c3a     C   0.095
C3      -3.033950536    0.642598998   -2.707275249 XXXX 1      c3a     C  -0.127
C4      -3.751371025   -0.108771432   -3.578357152 XXXX 1      c3a     C  -0.127
C5      -3.879355917   -1.735259599   -2.969378673 XXXX 1      c3a     C  -0.127
C6      -1.794503543   -0.153568146   -2.277729796 XXXX 1      c3a     C  -0.127
O1      -0.527241292    0.154608970    0.663838270 XXXX 1      o1=     O  -0.500
C7      -1.411315587   -1.018479284    0.577773221 XXXX 1      c3"     C   0.532
N1      -2.374405790   -1.105788512    1.913526368 XXXX 1      n3mh    N  -0.462
N2      -1.856732130   -1.937930489   -0.359568215 XXXX 1      n3mh    N  -0.462
H1      -2.312791984   -1.764656220    3.037401164 XXXX 1      h1n     H   0.351
H2      -3.063679049   -2.202431710   -0.204348937 XXXX 1      h1n     H   0.351
C8      -3.686154952   -0.792958880    1.213068048 XXXX 1      c3a     C   0.095
C9      -4.001215494    0.197724338   -0.067202597 XXXX 1      c3a     C  -0.127
C10     -5.924086943   -1.072365830    0.557875456 XXXX 1      c3a     C  -0.127
C11     -5.512966877   -2.131161746    1.050042089 XXXX 1      c3a     C  -0.127
C12     -4.362992007   -1.879309602    1.562562210 XXXX 1      c3a     C  -0.127
C13     -5.401693910    0.176550346   -0.077054952 XXXX 1      c3a     C  -0.127
H3      -3.262089925   -3.641856980   -2.415246771 XXXX 1      h1      H   0.127
H4      -3.451199398    1.199957923   -1.928792264 XXXX 1      h1      H   0.127
H5      -4.509915683    0.678562006   -3.883333925 XXXX 1      h1      H   0.127
H6      -4.882912316   -2.195517100   -3.326916902 XXXX 1      h1      H   0.127
H7      -1.264877989    0.555443783   -2.483662802 XXXX 1      h1      H   0.127
H8      -3.089623692    1.024285486   -0.166050745 XXXX 1      h1      H   0.127
H9      -7.140718477   -0.888516649   -0.019177932 XXXX 1      h1      H   0.127
H10     -6.051706178   -3.697146455    1.111740463 XXXX 1      h1      H   0.127
H11     -4.424519641   -2.996499125    2.304113294 XXXX 1      h1      H   0.127
H12     -5.990680532    0.503846727   -0.832967739 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     672.1606
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.881408760   -2.478918341   -2.667603273 XXXX 1      c3a     C  -0.127
C2      -2.189659103   -1.569073005   -1.628697087 XXXX 1      c3a     C   0.095
C3      -2.909914964    0.544882873   -2.704181504 XXXX 1      c3a     C  -0.127
C4      -3.823762841   -0.027325931   -3.615781450 XXXX 1      c3a     C  -0.127
C5      -3.888663902   -1.735141637   -3.005224917 XXXX 1      c3a     C  -0.127
C6      -1.853108353   -0.272914074   -2.535075207 XXXX 1      c3a     C  -0.127
O1      -0.539556239    0.189609066    0.722695976 XXXX 1      o1=     O  -0.500
C7      -1.359251419   -1.018322733    0.584047277 XXXX 1      c3"     C   0.532
N1      -2.280263336   -1.169836337    1.950295780 XXXX 1      n3mh    N  -0.462
N2      -2.056318074   -1.886387957   -0.284565677 XXXX 1      n3mh    N  -0.462
H1      -2.950770552   -1.609334236    2.517013904 XXXX 1      h1n     H   0.351
H2      -2.994514032   -1.898499602   -0.273511013 XXXX 1      h1n     H   0.351
C8      -3.624173047   -0.793254119    1.113519586 XXXX 1      c3a     C   0.095
C9      -3.966394017    0.127742736   -0.036804879 XXXX 1      c3a     C  -0.127
C10     -5.974189131   -1.002743573    0.616814604 XXXX 1      c3a     C  -0.127
C11     -5.488024342   -2.264545249    0.900927125 XXXX 1      c3a     C  -0.127
C12     -4.293654544   -1.876472777    1.595940546 XXXX 1      c3a     C  -0.127
C13     -5.457395114    0.218836637    0.034679660 XXXX 1      c3a     C  -0.127
H3      -3.413953654   -3.244009727   -2.415673763 XXXX 1      h1      H   0.127
H4      -3.225421694    1.058483182   -1.758430872 XXXX 1      h1      H   0.127
H5      -4.757400612    0.290107028   -4.132633180 XXXX 1      h1      H   0.127
H6      -4.451767640   -2.839216599   -3.287286016 XXXX 1      h1      H   0.127
H7      -1.299304329    1.058836823   -1.941857933 XXXX 1      h1      H   0.127
H8      -3.347203362    1.283246807   -0.151708634 XXXX 1      h1      H   0.127
H9      -7.103994881   -1.216530625    0.320545122 XXXX 1      h1      H   0.127
H10     -6.189982384   -3.183577396    0.858454700 XXXX 1      h1      H   0.127
H11     -4.904404557   -2.747052655    2.577636658 XXXX 1      h1      H   0.127
H12     -5.873281275    0.595499763   -1.009088189 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     663.9985
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.884785502   -2.452993511   -2.633081249 XXXX 1      c3a     C  -0.127
C2      -1.988115945   -1.399746725   -1.557929481 XXXX 1      c3a     C   0.095
C3      -2.817899390    0.453151222   -2.741650943 XXXX 1      c3a     C  -0.127
C4      -3.892553067   -0.162926358   -3.561244481 XXXX 1      c3a     C  -0.127
C5      -3.953138789   -1.586373061   -3.165049138 XXXX 1      c3a     C  -0.127
C6      -1.872615679   -0.364055913   -2.676917708 XXXX 1      c3a     C  -0.127
O1      -0.591904544    0.133129921    0.742545656 XXXX 1      o1=     O  -0.500
C7      -1.364019122   -0.951303576    0.734819173 XXXX 1      c3"     C   0.532
N1      -2.171796828   -1.167831961    1.878970792 XXXX 1      n3mh    N  -0.462
N2      -2.168773619   -1.800425660   -0.260809919 XXXX 1      n3mh    N  -0.462
H1      -3.057318028   -1.521675326    2.067982271 XXXX 1      h1n     H   0.351
H2      -3.266724666   -1.696907175   -0.187546522 XXXX 1      h1n     H   0.351
C8      -3.508711319   -0.783807114    1.071699174 XXXX 1      c3a     C   0.095
C9      -3.956908737    0.062720473    0.086695931 XXXX 1      c3a     C  -0.127
C10     -6.093951503   -0.918932800    0.613227402 XXXX 1      c3a     C  -0.127
C11     -5.402156843   -2.354438546    0.761685937 XXXX 1      c3a     C  -0.127
C12     -4.353854810   -1.961770177    1.614628862 XXXX 1      c3a     C  -0.127
C13     -5.462002135    0.220648274    0.128537097 XXXX 1      c3a     C  -0.127
H3      -3.245873907   -3.554130098   -1.989969855 XXXX 1      h1      H   0.127
H4      -3.043517741    1.070039290   -1.936208024 XXXX 1      h1      H   0.127
H5      -5.095814095    0.046707860   -4.324788434 XXXX 1      h1      H   0.127
H6      -4.453880626   -2.771213386   -3.640890510 XXXX 1      h1      H   0.127
H7      -1.424499609    0.517310143   -1.715645236 XXXX 1      h1      H   0.127
H8      -3.768255198    1.097766895    0.046894094 XXXX 1      h1      H   0.127
H9      -7.040655584   -1.350389940    0.701923335 XXXX 1      h1      H   0.127
H10     -6.576959210   -2.690190050    0.717892496 XXXX 1      h1      H   0.127
H11     -4.718857285   -2.042588285    2.612296207 XXXX 1      h1      H   0.127
H12     -5.826620848    0.743863677   -0.974928771 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     693.9925
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.848971304   -2.325677073   -2.474939138 XXXX 1      c3a     C  -0.127
C2      -1.866564248   -1.357543280   -1.658586210 XXXX 1      c3a     C   0.095
C3      -2.833344624    0.401936461   -2.853621332 XXXX 1      c3a     C  -0.127
C4      -3.989716446   -0.340825822   -3.494830412 XXXX 1      c3a     C  -0.127
C5      -4.003434373   -1.511204076   -3.355719330 XXXX 1      c3a     C  -0.127
C6      -1.787181363   -0.458370265   -2.672908031 XXXX 1      c3a     C  -0.127
O1      -0.663637581    0.014838741    0.741581324 XXXX 1      o1=     O  -0.500
C7      -1.418670146   -0.855332950    0.903763580 XXXX 1      c3"     C   0.532
N1      -2.064017447   -1.090659244    1.754274629 XXXX 1      n3mh    N  -0.462
N2      -2.179732162   -1.675375351   -0.285638545 XXXX 1      n3mh    N  -0.462
H1      -2.756959870   -1.773427957    2.220356490 XXXX 1      h1n     H   0.351
H2      -3.339919788   -1.718391738   -0.228599367 XXXX 1      h1n     H   0.351
C8      -3.438068011   -0.817944237    1.161450458 XXXX 1      c3a     C   0.095
C9      -4.021518501    0.010176358    0.255885784 XXXX 1      c3a     C  -0.127
C10     -6.180837146   -0.922087332    0.598460221 XXXX 1      c3a     C  -0.127
C11     -5.338566713   -2.299895694    0.621124634 XXXX 1      c3a     C  -0.127
C12     -4.460398099   -2.039196071    1.571063957 XXXX 1      c3a     C  -0.127
C13     -5.420517649    0.198089895    0.181914347 XXXX 1      c3a     C  -0.127
H3      -2.943531597   -3.586978768   -1.809918404 XXXX 1      h1      H   0.127
H4      -2.984406642    1.291082176   -2.067037626 XXXX 1      h1      H   0.127
H5      -4.846961211   -0.124751208   -4.098810750 XXXX 1      h1      H   0.127
H6      -4.599784544   -2.063799542   -4.020589084 XXXX 1      h1      H   0.127
H7      -1.381122746   -0.426122625   -1.797602933 XXXX 1      h1      H   0.127
H8      -3.837973591    1.100901706    0.132000722 XXXX 1      h1      H   0.127
H9      -7.470760407   -0.791153797    0.911471140 XXXX 1      h1      H   0.127
H10     -6.739320369   -3.111991985    0.755663317 XXXX 1      h1      H   0.127
H11     -4.372695296   -1.306947994    2.714889911 XXXX 1      h1      H   0.127
H12     -5.772220444    0.834366580   -0.524303689 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     571.0239
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.843116183   -2.158301475   -2.302689235 XXXX 1      c3a     C  -0.127
C2      -1.849886098   -1.466284848   -1.823320996 XXXX 1      c3a     C   0.095
C3      -2.907635919    0.366848893   -2.988744536 XXXX 1      c3a     C  -0.127
C4      -4.034264917   -0.373107381   -3.400537546 XXXX 1      c3a     C  -0.127
C5      -3.970997549   -1.650376669   -3.481180795 XXXX 1      c3a     C  -0.127
C6      -1.677658498   -0.542185153   -2.641879268 XXXX 1      c3a     C  -0.127
O1      -0.688458098   -0.077965833    0.734345895 XXXX 1      o1=     O  -0.500
C7      -1.451244206   -0.792994773    0.817556716 XXXX 1      c3"     C   0.532
N1      -2.100448368   -1.020355518    1.810289175 XXXX 1      n3mh    N  -0.462
N2      -2.106068098   -1.531005236   -0.353312004 XXXX 1      n3mh    N  -0.462
H1      -2.305767096   -2.084477356    2.372936785 XXXX 1      h1n     H   0.351
H2      -2.954032132   -1.865943097   -0.375055062 XXXX 1      h1n     H   0.351
C8      -3.468614355   -0.912190037    1.355112070 XXXX 1      c3a     C   0.095
C9      -4.109479169    0.005938244    0.440809996 XXXX 1      c3a     C  -0.127
C10     -6.263527016   -0.980946725    0.576901723 XXXX 1      c3a     C  -0.127
C11     -5.452723111   -2.196939154    0.491162748 XXXX 1      c3a     C  -0.127
C12     -4.462654523   -2.034103864    1.557388023 XXXX 1      c3a     C  -0.127
C13     -5.365687414    0.126826650    0.241344258 XXXX 1      c3a     C  -0.127
H3      -2.713124181   -3.063957264   -2.009039483 XXXX 1      h1      H   0.127
H4      -2.941179911    1.318836371   -2.430844895 XXXX 1      h1      H   0.127
H5      -4.831582418    0.129226741   -4.037678896 XXXX 1      h1      H   0.127
H6      -4.874761822   -1.524077380   -4.405815545 XXXX 1      h1      H   0.127
H7      -0.626075535   -0.511755048   -1.572063808 XXXX 1      h1      H   0.127
H8      -3.548870828    1.129924956    0.119265228 XXXX 1      h1      H   0.127
H9      -7.427108189   -0.322001070    0.896355644 XXXX 1      h1      H   0.127
H10     -5.790563858   -3.120210252    0.779809322 XXXX 1      h1      H   0.127
H11     -4.311438421   -1.011007345    2.545037872 XXXX 1      h1      H   0.127
H12     -5.869048663    1.193215048   -0.119973399 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     584.1154
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.903465823   -1.997138836   -2.269537887 XXXX 1      c3a     C  -0.127
C2      -1.800740582   -1.565601716   -1.853132908 XXXX 1      c3a     C   0.095
C3      -2.932847054    0.235195169   -3.007702751 XXXX 1      c3a     C  -0.127
C4      -4.080674348   -0.351745287   -3.279562507 XXXX 1      c3a     C  -0.127
C5      -3.855785520   -1.726822377   -3.460915535 XXXX 1      c3a     C  -0.127
C6      -1.615807791   -0.473391823   -2.668219774 XXXX 1      c3a     C  -0.127
O1      -0.573113392   -0.081213982    0.735996295 XXXX 1      o1=     O  -0.500
C7      -1.492274549   -0.804464207    0.669907861 XXXX 1      c3"     C   0.532
N1      -2.186116785   -1.075493102    1.923385120 XXXX 1      n3mh    N  -0.462
N2      -2.078885441   -1.441005668   -0.414981159 XXXX 1      n3mh    N  -0.462
H1      -1.637379616   -2.017666871    2.488527130 XXXX 1      h1n     H   0.351
H2      -2.886211162   -1.793765289   -0.243633442 XXXX 1      h1n     H   0.351
C8      -3.503475976   -0.958430416    1.352205635 XXXX 1      c3a     C   0.095
C9      -4.171150058   -0.008579153    0.570108311 XXXX 1      c3a     C  -0.127
C10     -6.292830428   -0.999885762    0.581527287 XXXX 1      c3a     C  -0.127
C11     -5.556552419   -2.149548638    0.498098935 XXXX 1      c3a     C  -0.127
C12     -4.447781091   -1.985179543    1.568835873 XXXX 1      c3a     C  -0.127
C13     -5.373962651    0.119205780    0.153776416 XXXX 1      c3a     C  -0.127
H3      -2.826164429   -2.899758084   -2.150347883 XXXX 1      h1      H   0.127
H4      -3.127679535    1.038114501   -2.644570693 XXXX 1      h1      H   0.127
H5      -4.838702053    0.205085605   -3.841583034 XXXX 1      h1      H   0.127
H6      -5.057954543   -1.348000398   -4.389830920 XXXX 1      h1      H   0.127
H7      -0.692131116   -0.202630214   -1.695066597 XXXX 1      h1      H   0.127
H8      -3.215404044    1.031753863   -0.004570351 XXXX 1      h1      H   0.127
H9      -6.954919497   -0.188961087    0.548576767 XXXX 1      h1      H   0.127
H10     -5.713365402   -3.173549493    0.701472450 XXXX 1      h1      H   0.127
H11     -4.445493599   -1.024198771    2.199043534 XXXX 1      h1      H   0.127
H12     -5.792206048    0.906402242   -0.106391596 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     626.8051
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -3.011769195   -1.898713031   -2.338931400 XXXX 1      c3a     C  -0.127
C2      -1.682393413   -1.546383298   -1.781268651 XXXX 1      c3a     C   0.095
C3      -2.879977620    0.029712220   -2.928621706 XXXX 1      c3a     C  -0.127
C4      -4.131553491   -0.402040645   -3.150590736 XXXX 1      c3a     C  -0.127
C5      -3.756978243   -1.640337423   -3.369101819 XXXX 1      c3a     C  -0.127
C6      -1.628788809   -0.324168013   -2.727446421 XXXX 1      c3a     C  -0.127
O1      -0.405268627   -0.074373073    0.745381430 XXXX 1      o1=     O  -0.500
C7      -1.483883835   -0.802777474    0.639144935 XXXX 1      c3"     C   0.532
N1      -2.201831192   -1.222791816    1.933381139 XXXX 1      n3mh    N  -0.462
N2      -2.112662218   -1.412637746   -0.459215097 XXXX 1      n3mh    N  -0.462
H1      -1.343778458   -1.594085578    2.610734149 XXXX 1      h1n     H   0.351
H2      -3.148176375   -1.616370576    0.010952879 XXXX 1      h1n     H   0.351
C8      -3.512759291   -0.960783818    1.184251756 XXXX 1      c3a     C   0.095
C9      -4.156862176   -0.002777955    0.589131423 XXXX 1      c3a     C  -0.127
C10     -6.238115524   -0.951240757    0.604588297 XXXX 1      c3a     C  -0.127
C11     -5.594706758   -2.202676486    0.641554148 XXXX 1      c3a     C  -0.127
C12     -4.469570534   -1.941978795    1.562103211 XXXX 1      c3a     C  -0.127
C13     -5.402310551    0.086191377   -0.033976020 XXXX 1      c3a     C  -0.127
H3      -3.189096208   -3.343456499   -2.126913608 XXXX 1      h1      H   0.127
H4      -3.486699094    1.195518602   -2.377305174 XXXX 1      h1      H   0.127
H5      -4.995784781    0.255482470   -3.501492173 XXXX 1      h1      H   0.127
H6      -4.804621575   -1.571150849   -3.752687298 XXXX 1      h1      H   0.127
H7      -1.532806575    0.323114299   -1.954275676 XXXX 1      h1      H   0.127
H8      -3.302438384    0.715876956    0.021655388 XXXX 1      h1      H   0.127
H9      -6.965368042   -0.251592305   -0.015044095 XXXX 1      h1      H   0.127
H10     -6.568675214   -3.176873735    0.541487185 XXXX 1      h1      H   0.127
H11     -4.855314332   -1.138689989    2.274292782 XXXX 1      h1      H   0.127
H12     -5.897014879    0.987287616   -0.965381465 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     659.6312
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -3.069051568   -2.034959127   -2.336706033 XXXX 1      c3a     C  -0.127
C2      -1.648688581   -1.465700196   -1.770554417 XXXX 1      c3a     C   0.095
C3      -2.876724973    0.034732323   -2.854130310 XXXX 1      c3a     C  -0.127
C4      -4.155822544   -0.429649882   -3.032217155 XXXX 1      c3a     C  -0.127
C5      -3.727536996   -1.568524296   -3.340170378 XXXX 1      c3a     C  -0.127
C6      -1.611662609   -0.231827089   -2.712860854 XXXX 1      c3a     C  -0.127
O1      -0.279324181   -0.097536511    0.737971253 XXXX 1      o1=     O  -0.500
C7      -1.430137550   -0.808497057    0.656014716 XXXX 1      c3"     C   0.532
N1      -2.181795013   -1.332230065    1.859754744 XXXX 1      n3mh    N  -0.462
N2      -2.088036544   -1.380752530   -0.485556956 XXXX 1      n3mh    N  -0.462
H1      -1.604491745   -0.963718074    2.589001547 XXXX 1      h1n     H   0.351
H2      -3.003527383   -1.727479978   -0.482926424 XXXX 1      h1n     H   0.351
C8      -3.574378944   -1.018759778    1.178973515 XXXX 1      c3a     C   0.095
C9      -4.106125692    0.076632934    0.543037860 XXXX 1      c3a     C  -0.127
C10     -6.192284003   -0.848019820    0.554190892 XXXX 1      c3a     C  -0.127
C11     -5.664728331   -2.266085593    0.801598230 XXXX 1      c3a     C  -0.127
C12     -4.506191426   -1.915277906    1.552730179 XXXX 1      c3a     C  -0.127
C13     -5.438033988    0.037666233   -0.203920930 XXXX 1      c3a     C  -0.127
H3      -3.460113034   -3.161408295   -2.108589387 XXXX 1      h1      H   0.127
H4      -3.402967505    1.069591180   -2.340112880 XXXX 1      h1      H   0.127
H5      -5.312929873    0.495854823   -3.249679269 XXXX 1      h1      H   0.127
H6      -4.636434566   -2.447467306   -3.136785299 XXXX 1      h1      H   0.127
H7      -1.938847325    1.193601561   -2.168503859 XXXX 1      h1      H   0.127
H8      -3.381093588    0.555490092    0.063854770 XXXX 1      h1      H   0.127
H9      -7.298917178   -0.771144856   -0.369094297 XXXX 1      h1      H   0.127
H10     -6.915816783   -2.842532202    0.535031332 XXXX 1      h1      H   0.127
H11     -5.357047448   -1.500522488    2.582464789 XXXX 1      h1      H   0.127
H12     -5.781338393    0.903736965   -1.371457400 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     666.8527
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.993610675   -2.271257391   -2.286232249 XXXX 1      c3a     C  -0.127
C2      -1.727646812   -1.346045214   -1.835891158 XXXX 1      c3a     C   0.095
C3      -2.945725540    0.188162804   -2.782816161 XXXX 1      c3a     C  -0.127
C4      -4.222022353   -0.360608224   -2.940502732 XXXX 1      c3a     C  -0.127
C5      -3.785277212   -1.617712441   -3.342804175 XXXX 1      c3a     C  -0.127
C6      -1.568465584   -0.120276287   -2.609340572 XXXX 1      c3a     C  -0.127
O1      -0.215906225   -0.156442651    0.722847511 XXXX 1      o1=     O  -0.500
C7      -1.343909403   -0.845882688    0.689093781 XXXX 1      c3"     C   0.532
N1      -2.148763175   -1.366169344    1.713026440 XXXX 1      n3mh    N  -0.462
N2      -1.980068408   -1.330000815   -0.502918054 XXXX 1      n3mh    N  -0.462
H1      -2.069843037   -0.475511533    2.616736985 XXXX 1      h1n     H   0.351
H2      -2.813103923   -1.888693809   -0.912899197 XXXX 1      h1n     H   0.351
C8      -3.658471276   -1.080865484    1.271773791 XXXX 1      c3a     C   0.095
C9      -4.106237594    0.138074231    0.465200724 XXXX 1      c3a     C  -0.127
C10     -6.209177457   -0.787464566    0.416032513 XXXX 1      c3a     C  -0.127
C11     -5.781982401   -2.260226594    0.925178599 XXXX 1      c3a     C  -0.127
C12     -4.606477709   -1.940453016    1.598063805 XXXX 1      c3a     C  -0.127
C13     -5.424302068    0.021374187   -0.352041966 XXXX 1      c3a     C  -0.127
H3      -3.528380044   -2.971021314   -1.758067662 XXXX 1      h1      H   0.127
H4      -3.355912349    0.969567424   -2.466733480 XXXX 1      h1      H   0.127
H5      -5.014798409    0.192065876   -2.914890728 XXXX 1      h1      H   0.127
H6      -4.576415362   -2.998128704   -3.056231181 XXXX 1      h1      H   0.127
H7      -1.485789350    1.261777974   -2.553551744 XXXX 1      h1      H   0.127
H8      -2.951900055    0.985538594   -0.212083244 XXXX 1      h1      H   0.127
H9      -7.296348901   -1.388974442   -0.226687295 XXXX 1      h1      H   0.127
H10     -6.679339477   -2.422463575    0.862595157 XXXX 1      h1      H   0.127
H11     -5.382943037   -1.974978539    2.632877110 XXXX 1      h1      H   0.127
H12     -5.472633184    0.368134819   -1.089262434 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     408.1247
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.831647314   -2.416082395   -2.306479083 XXXX 1      c3a     C  -0.127
C2      -1.876800025   -1.235605100   -1.925997245 XXXX 1      c3a     C   0.095
C3      -3.010974333    0.353583089   -2.724044502 XXXX 1      c3a     C  -0.127
C4      -4.195387346   -0.357859006   -2.880423355 XXXX 1      c3a     C  -0.127
C5      -3.901363480   -1.801033953   -3.282845351 XXXX 1      c3a     C  -0.127
C6      -1.579253948    0.005244447   -2.491944183 XXXX 1      c3a     C  -0.127
O1      -0.204178149   -0.243125960    0.713699667 XXXX 1      o1=     O  -0.500
C7      -1.247539845   -0.914246861    0.675737512 XXXX 1      c3"     C   0.532
N1      -2.136593784   -1.301505905    1.591878089 XXXX 1      n3mh    N  -0.462
N2      -1.812957265   -1.266651834   -0.528627955 XXXX 1      n3mh    N  -0.462
H1      -2.543493610   -0.607533661    2.238177662 XXXX 1      h1n     H   0.351
H2      -2.546888989   -1.878276040   -0.526285449 XXXX 1      h1n     H   0.351
C8      -3.731238224   -1.083335027    1.360147693 XXXX 1      c3a     C   0.095
C9      -4.067930404    0.186908824    0.339663148 XXXX 1      c3a     C  -0.127
C10     -6.273063567   -0.851079649    0.241184378 XXXX 1      c3a     C  -0.127
C11     -5.852514623   -2.107463675    0.996566607 XXXX 1      c3a     C  -0.127
C12     -4.757263922   -2.024279434    1.690839053 XXXX 1      c3a     C  -0.127
C13     -5.319426338   -0.036480937   -0.346641993 XXXX 1      c3a     C  -0.127
H3      -3.495811121   -3.225159443   -1.078960481 XXXX 1      h1      H   0.127
H4      -3.420999363    1.679061229   -2.413852199 XXXX 1      h1      H   0.127
H5      -5.246420213    0.093243030   -2.949636352 XXXX 1      h1      H   0.127
H6      -4.366965193   -2.496501615   -3.555959710 XXXX 1      h1      H   0.127
H7      -0.676074927    0.622524995   -2.826238605 XXXX 1      h1      H   0.127
H8      -3.263156147    0.922754580   -0.038950957 XXXX 1      h1      H   0.127
H9      -7.045877802   -1.471868827    0.003698158 XXXX 1      h1      H   0.127
H10     -7.031426727   -2.579439813    1.575136995 XXXX 1      h1      H   0.127
H11     -4.921965935   -2.421145606    2.604021571 XXXX 1      h1      H   0.127
H12     -5.515346279    0.599406922   -1.473047514 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     555.6602
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.708882219   -2.490536317   -2.320303776 XXXX 1      c3a     C  -0.127
C2      -2.024049092   -1.184452524   -1.982845549 XXXX 1      c3a     C   0.095
C3      -3.064555780    0.600916889   -2.656899365 XXXX 1      c3a     C  -0.127
C4      -4.123092172   -0.443592604   -2.864595233 XXXX 1      c3a     C  -0.127
C5      -3.942721587   -1.931348563   -3.123243003 XXXX 1      c3a     C  -0.127
C6      -1.662672312    0.109802057   -2.403173150 XXXX 1      c3a     C  -0.127
O1      -0.204635719   -0.340408774    0.720012752 XXXX 1      o1=     O  -0.500
C7      -1.156873990   -0.972021276    0.595591776 XXXX 1      c3"     C   0.532
N1      -2.182221555   -1.217928460    1.503537542 XXXX 1      n3mh    N  -0.462
N2      -1.622225503   -1.212555566   -0.563078258 XXXX 1      n3mh    N  -0.462
H1      -2.768715482   -0.671622627    2.108873255 XXXX 1      h1n     H   0.351
H2      -2.378811878   -1.900780487    0.030197885 XXXX 1      h1n     H   0.351
C8      -3.789975625   -1.029266549    1.373125593 XXXX 1      c3a     C   0.095
C9      -4.056649833    0.113295362    0.268592490 XXXX 1      c3a     C  -0.127
C10     -6.289493571   -0.980323326    0.089535062 XXXX 1      c3a     C  -0.127
C11     -5.999022334   -1.900637261    1.069949480 XXXX 1      c3a     C  -0.127
C12     -4.853040860   -2.085967240    1.787712632 XXXX 1      c3a     C  -0.127
C13     -5.196120835   -0.065489505   -0.347069782 XXXX 1      c3a     C  -0.127
H3      -2.964482200   -2.981010060   -1.260910645 XXXX 1      h1      H   0.127
H4      -3.234020054    1.897915418   -2.553749210 XXXX 1      h1      H   0.127
H5      -5.365621309   -0.089294813   -3.665020330 XXXX 1      h1      H   0.127
H6      -4.745792346   -2.428085904   -4.376852937 XXXX 1      h1      H   0.127
H7      -0.130715061   -0.134745556   -2.865893260 XXXX 1      h1      H   0.127
H8      -3.463726165    1.034018206    0.144319071 XXXX 1      h1      H   0.127
H9      -7.369851662   -1.372064598   -0.186309360 XXXX 1      h1      H   0.127
H10     -6.889646887   -2.678129554    2.027950546 XXXX 1      h1      H   0.127
H11     -4.335446534   -3.003882619    2.787710697 XXXX 1      h1      H   0.127
H12     -5.782420178    0.932327502   -0.701687718 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     710.9017
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.674473203   -2.485374627   -2.391579097 XXXX 1      c3a     C  -0.127
C2      -2.058368646   -1.176062002   -2.046265461 XXXX 1      c3a     C   0.095
C3      -3.070598138    0.779893258   -2.615979064 XXXX 1      c3a     C  -0.127
C4      -4.087973199   -0.564006605   -2.866278615 XXXX 1      c3a     C  -0.127
C5      -3.959657508   -1.955912875   -3.020787564 XXXX 1      c3a     C  -0.127
C6      -1.730685188    0.199207082   -2.381828949 XXXX 1      c3a     C  -0.127
O1      -0.137226151   -0.404675530    0.753875609 XXXX 1      o1=     O  -0.500
C7      -1.132207663   -1.008838281    0.511872599 XXXX 1      c3"     C   0.532
N1      -2.249779557   -1.167635633    1.471213724 XXXX 1      n3mh    N  -0.462
N2      -1.509786653   -1.222331101   -0.582991023 XXXX 1      n3mh    N  -0.462
H1      -2.676771406   -0.326044288    2.424150372 XXXX 1      h1n     H   0.351
H2      -2.284885527   -1.772760773    0.084335948 XXXX 1      h1n     H   0.351
C8      -3.854133711   -0.945253313    1.351488746 XXXX 1      c3a     C   0.095
C9      -4.024772065   -0.030491687    0.273947157 XXXX 1      c3a     C  -0.127
C10     -6.307629196   -1.077694024    0.012384239 XXXX 1      c3a     C  -0.127
C11     -6.167972679   -1.763916639    1.174470676 XXXX 1      c3a     C  -0.127
C12     -4.872613549   -2.092554208    1.853004297 XXXX 1      c3a     C  -0.127
C13     -5.181915685   -0.130505013   -0.352328447 XXXX 1      c3a     C  -0.127
H3      -2.432149134   -2.865961946   -1.417147086 XXXX 1      h1      H   0.127
H4      -3.230579173    1.780582818   -2.727590932 XXXX 1      h1      H   0.127
H5      -5.041084715   -0.256254240   -3.958893506 XXXX 1      h1      H   0.127
H6      -4.642655235   -2.490646121   -4.261114943 XXXX 1      h1      H   0.127
H7      -0.459896782   -0.431063807   -2.777620716 XXXX 1      h1      H   0.127
H8      -3.249829990    1.264439882    0.266022943 XXXX 1      h1      H   0.127
H9      -7.610241269   -1.242940629   -0.468206642 XXXX 1      h1      H   0.127
H10     -6.288326814   -2.517578875    1.724034808 XXXX 1      h1      H   0.127
H11     -4.269874067   -3.177548618    2.634753913 XXXX 1      h1      H   0.127
H12     -5.887845252    1.000841808   -0.033316808 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     657.3967
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.754087120   -2.455784379   -2.534856973 XXXX 1      c3a     C  -0.127
C2      -1.868170384   -1.150502675   -2.240615704 XXXX 1      c3a     C   0.095
C3      -3.027550529    0.653543343   -2.643513221 XXXX 1      c3a     C  -0.127
C4      -4.087407117   -0.642495073   -2.793536071 XXXX 1      c3a     C  -0.127
C5      -3.929200059   -1.795080822   -3.060880610 XXXX 1      c3a     C  -0.127
C6      -1.750328682    0.314873421   -2.473393997 XXXX 1      c3a     C  -0.127
O1       0.015110639   -0.424788217    0.815268575 XXXX 1      o1=     O  -0.500
C7      -1.168704200   -1.007692900    0.547872935 XXXX 1      c3"     C   0.532
N1      -2.272909136   -1.124383342    1.591418553 XXXX 1      n3mh    N  -0.462
N2      -1.536692709   -1.300114439   -0.595074769 XXXX 1      n3mh    N  -0.462
H1      -2.273483966   -0.314760035    2.280261263 XXXX 1      h1n     H   0.351
H2      -2.631525838   -1.585319795   -0.246705391 XXXX 1      h1n     H   0.351
C8      -3.940442066   -0.833880719    1.442301122 XXXX 1      c3a     C   0.095
C9      -3.895777643   -0.072883989    0.261639356 XXXX 1      c3a     C  -0.127
C10     -6.428584061   -1.054450405    0.111042721 XXXX 1      c3a     C  -0.127
C11     -6.200655236   -1.715049193    1.179365890 XXXX 1      c3a     C  -0.127
C12     -4.899530173   -1.988611803    1.785546030 XXXX 1      c3a     C  -0.127
C13     -5.295894810   -0.323148763   -0.328026043 XXXX 1      c3a     C  -0.127
H3      -2.455603178   -3.118020413   -1.224250141 XXXX 1      h1      H   0.127
H4      -3.798747613    1.946363305   -2.669986969 XXXX 1      h1      H   0.127
H5      -4.882345083   -0.206511895   -3.717475242 XXXX 1      h1      H   0.127
H6      -4.280078644   -3.150378500   -3.500870698 XXXX 1      h1      H   0.127
H7      -0.653042836    0.088275991   -2.997090651 XXXX 1      h1      H   0.127
H8      -3.128198214    0.605972630    0.502741387 XXXX 1      h1      H   0.127
H9      -7.105928512   -1.391553771   -0.441152967 XXXX 1      h1      H   0.127
H10     -6.176440283   -3.157427019    1.331038776 XXXX 1      h1      H   0.127
H11     -5.030951388   -2.841435927    2.534343718 XXXX 1      h1      H   0.127
H12     -5.910908685    0.739913999    0.130813123 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     619.9122
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.779491222   -2.320809027   -2.627274708 XXXX 1      c3a     C  -0.127
C2      -1.649036113   -1.159414634   -2.336742682 XXXX 1      c3a     C   0.095
C3      -3.100383061    0.491679035   -2.689936886 XXXX 1      c3a     C  -0.127
C4      -4.085131851   -0.499192753   -2.746666441 XXXX 1      c3a     C  -0.127
C5      -3.840364775   -1.856656916   -3.115280969 XXXX 1      c3a     C  -0.127
C6      -1.756981567    0.336360421   -2.572644285 XXXX 1      c3a     C  -0.127
O1       0.117329847   -0.472834314    0.871097897 XXXX 1      o1=     O  -0.500
C7      -1.144171147   -0.933727494    0.679418483 XXXX 1      c3"     C   0.532
N1      -2.320917001   -1.066090115    1.722920940 XXXX 1      n3mh    N  -0.462
N2      -1.647814900   -1.418775581   -0.687882848 XXXX 1      n3mh    N  -0.462
H1      -1.579362231   -0.386342701    2.181406376 XXXX 1      h1n     H   0.351
H2      -2.596278935   -1.343492335   -1.010864256 XXXX 1      h1n     H   0.351
C8      -3.940220034   -0.800211052    1.511821770 XXXX 1      c3a     C   0.095
C9      -3.894999301   -0.175709512    0.274973937 XXXX 1      c3a     C  -0.127
C10     -6.491264766   -1.001056281    0.196895978 XXXX 1      c3a     C  -0.127
C11     -6.186680079   -1.797524878    1.248837344 XXXX 1      c3a     C  -0.127
C12     -4.920571753   -1.796132925    1.691451436 XXXX 1      c3a     C  -0.127
C13     -5.398813926   -0.443674446   -0.279035213 XXXX 1      c3a     C  -0.127
H3      -2.762808706   -3.235835170   -1.788642161 XXXX 1      h1      H   0.127
H4      -3.871310581    1.444564708   -2.627331846 XXXX 1      h1      H   0.127
H5      -4.812533833   -0.132578107   -3.217969698 XXXX 1      h1      H   0.127
H6      -4.061371473   -3.022298076   -2.559394182 XXXX 1      h1      H   0.127
H7      -1.089703191    0.984114309   -3.188472424 XXXX 1      h1      H   0.127
H8      -2.896783810    0.319992399    0.515586402 XXXX 1      h1      H   0.127
H9      -7.008060405   -1.670143832   -0.814605536 XXXX 1      h1      H   0.127
H10     -6.510841377   -3.171381526    0.802833448 XXXX 1      h1      H   0.127
H11     -5.539330655   -2.332987984    2.445279957 XXXX 1      h1      H   0.127
H12     -5.703898085    0.391558709    0.024029120 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     807.3962
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.638519059   -2.128931417   -2.673250024 XXXX 1      c3a     C  -0.127
C2      -1.465000634   -1.202390575   -2.354465079 XXXX 1      c3a     C   0.095
C3      -3.184446378    0.351399827   -2.732546998 XXXX 1      c3a     C  -0.127
C4      -4.060042883   -0.396427489   -2.700643114 XXXX 1      c3a     C  -0.127
C5      -3.810239097   -1.949681673   -3.154058071 XXXX 1      c3a     C  -0.127
C6      -1.779883429    0.288452690   -2.683457711 XXXX 1      c3a     C  -0.127
O1       0.141528771   -0.546372087    0.924353864 XXXX 1      o1=     O  -0.500
C7      -1.133215267   -0.884122294    0.752600771 XXXX 1      c3"     C   0.532
N1      -2.301734537   -0.995150517    1.843551972 XXXX 1      n3mh    N  -0.462
N2      -1.731918346   -1.511351538   -0.792049309 XXXX 1      n3mh    N  -0.462
H1      -1.387118909   -0.434699805    2.528224212 XXXX 1      h1n     H   0.351
H2      -2.584763352   -1.109261176   -1.404929994 XXXX 1      h1n     H   0.351
C8      -3.852009204   -0.805719247    1.553469904 XXXX 1      c3a     C   0.095
C9      -4.015885103   -0.325978021    0.301741597 XXXX 1      c3a     C  -0.127
C10     -6.563462731   -0.995744856    0.255868577 XXXX 1      c3a     C  -0.127
C11     -6.207853047   -1.948705793    1.263209672 XXXX 1      c3a     C  -0.127
C12     -4.944098707   -1.600059976    1.638496464 XXXX 1      c3a     C  -0.127
C13     -5.384951638   -0.515876226   -0.247508578 XXXX 1      c3a     C  -0.127
H3      -2.640868840   -3.283561311   -2.581658060 XXXX 1      h1      H   0.127
H4      -3.754313149    1.159866226   -2.613179778 XXXX 1      h1      H   0.127
H5      -5.435180531    0.227468049   -3.061561462 XXXX 1      h1      H   0.127
H6      -4.588803902   -2.345624499   -2.049150992 XXXX 1      h1      H   0.127
H7      -1.448085733    1.753564213   -3.270260337 XXXX 1      h1      H   0.127
H8      -2.912304132    0.569339346    0.078926393 XXXX 1      h1      H   0.127
H9      -6.934252263   -1.730502581   -0.892373447 XXXX 1      h1      H   0.127
H10     -6.798147454   -2.500145963    0.579301811 XXXX 1      h1      H   0.127
H11     -5.511627317   -1.895736281    2.668473964 XXXX 1      h1      H   0.127
H12     -5.688379808    0.781811297   -0.099150551 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     671.7050
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.381036280   -1.978763497   -2.738804711 XXXX 1      c3a     C  -0.127
C2      -1.343382112   -1.231604741   -2.321394884 XXXX 1      c3a     C   0.095
C3      -3.121196503    0.313925742   -2.771929356 XXXX 1      c3a     C  -0.127
C4      -4.219734401   -0.465309974   -2.725440909 XXXX 1      c3a     C  -0.127
C5      -3.882730511   -1.932457481   -3.109095633 XXXX 1      c3a     C  -0.127
C6      -1.808461091    0.252757662   -2.820048172 XXXX 1      c3a     C  -0.127
O1       0.081261634   -0.636377483    0.972410749 XXXX 1      o1=     O  -0.500
C7      -1.170164196   -0.900672463    0.711267500 XXXX 1      c3"     C   0.532
N1      -2.192646251   -0.882083289    1.946070542 XXXX 1      n3mh    N  -0.462
N2      -1.752711597   -1.536017537   -0.838460529 XXXX 1      n3mh    N  -0.462
H1      -1.995442874   -0.795199455    2.859098745 XXXX 1      h1n     H   0.351
H2      -2.502588283   -0.898085265   -1.121775802 XXXX 1      h1n     H   0.351
C8      -3.708254370   -0.824436208    1.556189642 XXXX 1      c3a     C   0.095
C9      -4.133621606   -0.440196616    0.316318886 XXXX 1      c3a     C  -0.127
C10     -6.610736834   -1.053163073    0.282346285 XXXX 1      c3a     C  -0.127
C11     -6.253223405   -2.053559046    1.227580222 XXXX 1      c3a     C  -0.127
C12     -4.984690619   -1.469273396    1.704616223 XXXX 1      c3a     C  -0.127
C13     -5.342940767   -0.466383024   -0.235588538 XXXX 1      c3a     C  -0.127
H3      -2.156054951   -3.165138333   -3.269874144 XXXX 1      h1      H   0.127
H4      -3.828174064    1.662116591   -2.626175317 XXXX 1      h1      H   0.127
H5      -5.303206760    0.166078813   -2.675772145 XXXX 1      h1      H   0.127
H6      -5.065421301   -1.673308641   -2.203981048 XXXX 1      h1      H   0.127
H7      -1.813090309    1.417208659   -2.898956839 XXXX 1      h1      H   0.127
H8      -3.569974357    0.507862884   -0.413170623 XXXX 1      h1      H   0.127
H9      -6.929915719   -1.370154750   -0.676517759 XXXX 1      h1      H   0.127
H10     -7.160467615   -2.280004307    0.619733687 XXXX 1      h1      H   0.127
H11     -4.970219360   -1.426140189    2.893314912 XXXX 1      h1      H   0.127
H12     -5.606202605    0.860406236   -0.436480468 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     755.2552
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.182109573   -1.929459915   -2.893954904 XXXX 1      c3a     C  -0.127
C2      -1.289466740   -1.172265366   -2.248374183 XXXX 1      c3a     C   0.095
C3      -3.127373394    0.389786465   -2.806390688 XXXX 1      c3a     C  -0.127
C4      -4.371141887   -0.595768181   -2.794938851 XXXX 1      c3a     C  -0.127
C5      -3.963411429   -1.824641064   -2.970796486 XXXX 1      c3a     C  -0.127
C6      -1.798847561    0.136665413   -2.941698220 XXXX 1      c3a     C  -0.127
O1      -0.047635266   -0.737989688    0.995589976 XXXX 1      o1=     O  -0.500
C7      -1.216780427   -0.970985913    0.637184910 XXXX 1      c3"     C   0.532
N1      -2.103070243   -0.770523183    1.966730026 XXXX 1      n3mh    N  -0.462
N2      -1.704208301   -1.478309763   -0.782902887 XXXX 1      n3mh    N  -0.462
H1      -2.463389790   -1.130818217    3.215205374 XXXX 1      h1n     H   0.351
H2      -2.471985973   -0.802281244   -0.671244300 XXXX 1      h1n     H   0.351
C8      -3.582905949   -0.853578274    1.491966523 XXXX 1      c3a     C   0.095
C9      -4.184454863   -0.490839795    0.304432086 XXXX 1      c3a     C  -0.127
C10     -6.563298576   -1.114520069    0.281600631 XXXX 1      c3a     C  -0.127
C11     -6.285392022   -2.094292849    1.188083863 XXXX 1      c3a     C  -0.127
C12     -5.009974968   -1.400465536    1.898722012 XXXX 1      c3a     C  -0.127
C13     -5.381064710   -0.341512399   -0.228181355 XXXX 1      c3a     C  -0.127
H3      -1.621426437   -2.657820403   -3.691675304 XXXX 1      h1      H   0.127
H4      -3.442395010    1.564901858   -2.760891352 XXXX 1      h1      H   0.127
H5      -5.003767229    0.029926646   -2.244697424 XXXX 1      h1      H   0.127
H6      -5.028279451   -1.582256483   -2.875065795 XXXX 1      h1      H   0.127
H7      -1.777935825    1.068322224   -2.281174874 XXXX 1      h1      H   0.127
H8      -4.171559260    0.070111411   -0.561404852 XXXX 1      h1      H   0.127
H9      -7.298219303   -0.877101131   -0.672334290 XXXX 1      h1      H   0.127
H10     -7.531173558   -2.562091892    1.022216443 XXXX 1      h1      H   0.127
H11     -4.473686009   -1.160799207    2.920883526 XXXX 1      h1      H   0.127
H12     -5.536795192    0.458092760   -0.890357078 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
Materials Studio Generated CAR File                                     694.8634
!DATE Wed Apr 27 12:49:03 2011                                                  
C1      -2.153594963   -1.935305270   -3.109054766 XXXX 1      c3a     C  -0.127
C2      -1.313812122   -1.048266182   -2.165749657 XXXX 1      c3a     C   0.095
C3      -3.231527578    0.428526261   -2.850692064 XXXX 1      c3a     C  -0.127
C4      -4.367359145   -0.614995013   -2.870828809 XXXX 1      c3a     C  -0.127
C5      -3.876848434   -1.760271866   -2.824525438 XXXX 1      c3a     C  -0.127
C6      -1.751400358   -0.036744411   -2.986269796 XXXX 1      c3a     C  -0.127
O1      -0.194703573   -0.848958485    0.982637438 XXXX 1      o1=     O  -0.500
C7      -1.238604625   -1.058245829    0.636601813 XXXX 1      c3"     C   0.532
N1      -2.103789083   -0.689190954    1.942374635 XXXX 1      n3mh    N  -0.462
N2      -1.630474605   -1.352114983   -0.659209479 XXXX 1      n3mh    N  -0.462
H1      -2.391370907   -1.288381266    2.669829834 XXXX 1      h1n     H   0.351
H2      -2.545247727   -0.913727723   -0.511441720 XXXX 1      h1n     H   0.351
C8      -3.547395427   -0.908362189    1.382228163 XXXX 1      c3a     C   0.095
C9      -4.186468846   -0.510221228    0.291474165 XXXX 1      c3a     C  -0.127
C10     -6.476589845   -1.134339490    0.216625837 XXXX 1      c3a     C  -0.127
C11     -6.276667513   -2.093035934    1.171784043 XXXX 1      c3a     C  -0.127
C12     -4.990557898   -1.354993241    2.138144134 XXXX 1      c3a     C  -0.127
C13     -5.508113432   -0.248696289   -0.175632966 XXXX 1      c3a     C  -0.127
H3      -1.340607399   -2.018117049   -3.906603162 XXXX 1      h1      H   0.127
H4      -3.034559637    1.435439286   -2.919588410 XXXX 1      h1      H   0.127
H5      -5.006496040   -0.022516004   -2.482353077 XXXX 1      h1      H   0.127
H6      -4.948617487   -2.173947904   -3.630580698 XXXX 1      h1      H   0.127
H7      -1.352105614    0.990348570   -1.782932537 XXXX 1      h1      H   0.127
H8      -3.709036399   -0.249167593   -0.743975859 XXXX 1      h1      H   0.127
H9      -7.691128324   -0.600533990   -0.360288731 XXXX 1      h1      H   0.127
H10     -7.379901247   -2.724152080    1.741864469 XXXX 1      h1      H   0.127
H11     -4.417482356   -1.282170782    3.015278467 XXXX 1      h1      H   0.127
H12     -6.128500332    0.298467501   -0.997294922 XXXX 1      h1      H   0.127
end                                                                             
end                                                                             
